Gaussian 16 GINC-DEPAZ17 APULGAR Optimization terbinafine CONF2 water EM64L-G16RevC.01 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 79 79 634 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C21H25N)] C1[X(C21H25N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 266.23139999999984 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.296,-1.0495,-.7141;-3.4517,-.0302,.3233;-2.1612,.5317,.8521;-1.2853,1.305,.0354;-.0309,1.7176,.5618;3.8778,-.7955,-.1968;-2.3936,-2.1261,-.3243;-1.8025,.268,2.149;-1.6063,1.6754,-1.2925;-4.6085,-1.5749,-1.0403;.3064,1.3933,1.8964;-.5713,.6995,2.6797;.8637,2.4446,-.2583;4.2268,.0347,1.0441;3.9349,.0908,-1.4457;4.8661,-1.9567,-.3414;-.9548,-1.7795,-.5295;-.7262,2.3905,-2.0594;.5285,2.7704,-1.5434;2.5158,-1.315,-.0427;.0234,-2.0594,.3357;1.3794,-1.6922,.1169;-4.0134,-.4349,1.1798;-4.0699,.7715,-.0915;-2.5653,-2.4759,.7055;-2.6166,-2.9789,-.9735;-2.4686,-.3132,2.7751;-2.5617,1.3921,-1.7098;-4.5377,-2.2869,-1.8628;-5.2643,-.7648,-1.3622;-5.0981,-2.0816,-.1958;1.2663,1.7095,2.2871;-.3197,.463,3.7052;1.8213,2.743,.1519;4.1945,-.5736,1.9488;3.5318,.8665,1.1706;5.2333,.4465,.9492;4.9405,.4965,-1.5692;3.6864,-.4742,-2.3448;3.2398,.9282,-1.3691;4.8483,-2.6067,.5342;4.6389,-2.5632,-1.2188;5.8806,-1.5699,-.4536;-.7081,-1.295,-1.4687;-.9934,2.665,-3.0716;1.2197,3.3264,-2.1632;-.2103,-2.537,1.2829; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4539981/Gau-3297.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4539981/" chk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization terbinafine CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4626 1.4578 1.451 1.5035 1.1013 1.0941 1.4256 1.3712 1.4216 1.4155 1.4142 1.4147 1.5333 1.5325 1.5316 1.4658 1.4941 1.1011 1.0948 1.4084 1.0833 1.369 1.0803 1.0902 1.0908 1.0999 1.3657 1.0835 1.0822 1.3675 1.0837 1.0906 1.0914 1.0915 1.0914 1.0906 1.091 1.0906 1.0906 1.0916 1.3355 1.0853 1.4088 1.0822 1.0822 1.208 1.4218 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 113.0095 108.3914 110.649 114.741 110.4758 107.5712 107.5534 110.1469 106.0178 121.911 119.0329 119.0402 119.1721 122.6864 118.1395 119.5631 119.4992 120.9375 109.7515 109.8758 108.5573 109.7273 108.9818 109.925 112.8346 112.8469 106.8983 110.6251 107.1806 105.9793 121.7458 119.271 118.9569 121.0892 119.626 119.2847 110.3283 109.9541 113.3807 107.5422 107.897 107.5283 120.295 118.986 120.7175 120.0884 119.5611 120.3423 120.8136 118.7397 120.4463 111.2646 111.1926 110.1074 108.0634 108.0519 108.04 109.965 111.329 111.282 108.0182 108.0424 108.0811 111.4436 111.2926 109.9206 108.127 107.9875 107.9399 124.5928 116.1851 119.1924 120.5494 119.8426 119.6078 119.8829 120.2688 119.8462 123.0072 119.966 116.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 5 5 5 5 -1 -1 -2 -2 177.3403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7087 181.3439 180.9229 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 52.1574 -69.6148 175.0949 175.1781 53.406 -61.8844 -82.3201 43.9899 160.1066 155.9209 -77.7692 38.3476 175.9072 57.4526 -62.948 -59.6557 -178.1103 61.4891 65.8825 -112.6492 -170.768 10.7003 -55.66 125.8084 -175.0112 4.4771 3.5204 -176.9913 176.2552 -1.8615 -2.3192 179.5641 -2.084 177.7726 178.4044 -1.739 -178.3504 1.7659 1.1429 -178.7408 -0.6326 179.7949 179.5129 -0.0596 0.916 -179.2975 -179.2294 0.557 -179.9469 59.5391 -60.1733 -59.2051 -179.7191 60.5685 61.0343 -59.4797 -179.1921 60.5551 -179.7656 -59.1242 -60.2764 59.4029 -179.9557 179.3124 -61.0083 59.6331 59.2399 -179.9743 -60.4452 179.9963 -59.2179 60.3112 -60.1667 60.6191 -179.8518 121.9749 -50.6414 4.0568 -168.5595 -117.7737 69.6099 137.6839 -44.32 10.1941 -171.8098 -104.909 73.0871 -0.4168 -179.378 177.7057 -1.2555 0.3089 -179.8591 -179.807 0.025 1.9085 -179.1385 -178.5265 0.4265 0.5528 -179.9703 -179.23 0.2468 -178.8303 -2.5499 3.2296 179.51 -1.1805 179.3404 178.9871 -0.492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 656 A 634 A 992 656 1774.9747504093 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 634 RedAO= T EigKep= 1.44D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.11D-07 NBFU= 628 Berny optimization. local minimum Step number 16 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00327 0.00335 0.00348 0.00584 0.00898 0.00986 0.01147 0.01415 0.01603 0.01798 0.01839 0.01860 0.01952 0.02094 0.02104 0.02138 0.02177 0.02204 0.02238 0.02259 0.02281 0.02352 0.02376 0.02499 0.02765 0.03076 0.03684 0.03853 0.04523 0.04737 0.04963 0.05451 0.05503 0.05528 0.05532 0.05621 0.05673 0.05674 0.05715 0.06066 0.06882 0.06978 0.07266 0.07582 0.08398 0.09928 0.10279 0.11023 0.13739 0.14196 0.15100 0.15217 0.15587 0.15938 0.15981 0.15989 0.15989 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16018 0.16023 0.16028 0.16042 0.16112 0.16265 0.16308 0.17638 0.18988 0.21881 0.21994 0.22033 0.22094 0.22576 0.23516 0.24249 0.24478 0.24920 0.28339 0.29193 0.29291 0.30125 0.32293 0.32995 0.33507 0.33567 0.33666 0.34274 0.34430 0.34444 0.34632 0.34643 0.34668 0.34730 0.34741 0.34743 0.34746 0.34779 0.34787 0.35023 0.35265 0.35323 0.35380 0.35582 0.35611 0.35718 0.35732 0.35738 0.35839 0.36042 0.36322 0.37290 0.38383 0.39105 0.40776 0.41022 0.41990 0.42358 0.43199 0.43801 0.45130 0.49270 0.49488 0.50854 0.52355 0.58858 1.00791 1.16650 -8.90602395e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 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2.06540 2.06579 2.06576 2.06741 2.53366 2.05343 2.67335 2.04925 2.04888 2.28752 2.68829 2.05584 1.97193 1.88591 1.92466 2.00932 1.91321 1.86718 1.87885 1.92677 1.86352 2.12865 2.07578 2.07809 2.07783 2.14382 2.06138 2.08596 2.08339 2.11378 1.91136 1.91405 1.90117 1.91499 1.90407 1.91808 1.96824 1.95491 1.86069 1.93185 1.88057 1.86131 2.12573 2.07994 2.07675 2.11394 2.08317 2.08608 1.92155 1.91508 1.96337 1.88807 1.89053 1.88332 2.10037 2.07342 2.10939 2.09683 2.08578 2.10032 2.10996 2.06906 2.10416 1.93580 1.93491 1.91325 1.89256 1.89240 1.89387 1.91361 1.93538 1.93475 1.89200 1.89412 1.89295 1.93630 1.93564 1.91419 1.89312 1.89166 1.89179 2.18269 2.01906 2.08143 2.10428 2.09151 2.08740 2.09310 2.09918 2.09090 2.15215 2.08793 2.04066 3.09059 3.07976 3.14125 3.15875 0.88427 -1.23654 3.03228 3.01858 0.89776 -1.11660 -1.44660 0.74650 2.77623 2.72412 -1.36596 0.66377 3.06159 0.98545 -1.11124 -1.05854 -3.13468 1.05180 1.18170 -1.92010 -2.96216 0.21922 -0.93424 2.24715 -3.04241 0.08016 0.05934 -3.10127 3.06096 -0.03813 -0.04201 -3.14111 -0.03280 3.09786 3.12691 -0.02561 -3.10468 0.03416 0.01806 -3.12628 -0.01253 3.12602 3.14018 -0.00445 0.01277 -3.12530 -3.13993 0.00518 -3.14010 1.03951 -1.05094 -1.03780 -3.14138 1.05137 1.06198 -1.04159 -3.13204 1.05069 3.13932 -1.04019 -1.05104 1.03760 3.14127 3.13000 -1.06455 1.03912 1.03888 -3.13921 -1.05028 3.13898 -1.03911 1.04982 -1.05059 1.05451 -3.13975 2.08860 -0.90875 0.03305 -2.96431 -2.09003 1.19580 2.37092 -0.76807 0.16541 -2.97358 -1.86362 1.28058 -0.00369 -3.12104 3.09548 -0.02187 0.00281 -3.14141 -3.13602 0.00294 0.03130 -3.13474 -3.10719 0.00996 0.00838 -3.13631 -3.13680 0.00169 -3.09336 -0.02929 0.04554 3.10961 -0.01643 3.12825 3.12779 -0.01072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000617 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.223323e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4838 1.4764 1.4664 1.511 1.1015 1.0942 1.4323 1.3792 1.4341 1.4211 1.4196 1.4206 1.5455 1.5446 1.5438 1.4704 1.5006 1.1019 1.0956 1.4132 1.0846 1.3767 1.0815 1.092 1.0926 1.1036 1.3731 1.0848 1.0843 1.3746 1.0847 1.0931 1.0927 1.094 1.094 1.0932 1.093 1.0932 1.0932 1.094 1.3408 1.0866 1.4147 1.0844 1.0842 1.2105 1.4226 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 112.9841 108.0545 110.2754 115.1264 109.6184 106.9821 107.6497 110.3951 106.772 121.9624 118.9334 119.0658 119.0513 122.8316 118.1085 119.5166 119.3696 121.1107 109.5129 109.6669 108.9292 109.7213 109.0948 109.8978 112.7713 112.0083 106.6096 110.6871 107.7492 106.646 121.7952 119.1722 118.9888 121.1196 119.3564 119.5238 110.0966 109.7263 112.4928 108.1789 108.3193 107.906 120.3424 118.7982 120.8592 120.1399 119.5062 120.3393 120.892 118.5481 120.5596 110.9129 110.8622 109.6208 108.4363 108.4265 108.5113 109.6415 110.8886 110.8528 108.4037 108.5255 108.4583 110.9413 110.904 109.6751 108.4677 108.3841 108.392 125.059 115.6834 119.2574 120.5662 119.8346 119.599 119.9259 120.2743 119.7996 123.3094 119.6295 116.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 5 5 5 -1 -1 -2 177.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4577 179.9807 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 50.6671 -70.8462 173.7389 172.9547 51.4414 -63.9734 -82.8861 42.7693 159.0645 156.0781 -78.2666 38.0287 175.417 56.4624 -63.6693 -60.6482 -179.6028 60.2655 67.708 -110.0141 -169.7181 12.5598 -53.5269 128.751 -174.3209 4.5897 3.3982 -177.6912 175.3829 -2.1823 -2.406 -179.9713 -1.8788 177.4941 179.159 -1.4681 -177.8841 1.957 1.0362 -179.1227 -0.7172 179.1079 179.921 -0.2538 0.7315 -179.0663 -179.9059 0.2963 -179.9151 59.5586 -60.2149 -59.4616 -179.988 60.2385 60.8471 -59.6793 -179.4528 60.2004 179.8703 -59.5981 -60.2198 59.45 179.9817 179.3361 -60.994 59.5376 59.5235 -179.8635 -60.1768 179.8502 -59.5367 60.15 -60.1942 60.4188 -179.8945 119.6805 -52.0553 1.906 -169.8299 -119.7381 68.5261 135.8304 -44.0192 9.4646 -170.3851 -106.7909 73.3595 -0.2111 -178.8225 177.3584 -1.2529 0.1602 -179.9903 -179.6807 0.1688 1.7921 -179.6082 -178.0294 0.5703 0.4807 -179.6969 -179.7256 0.0968 -177.2344 -1.6756 2.6102 178.1691 -0.9413 179.2354 179.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0528277506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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0.000000 1.462639 0.000000 2.498135 1.503536 0.000000 3.185570 2.561039 1.425582 0.000000 4.465993 3.848809 2.455361 1.421574 0.000000 7.196878 7.387685 6.271548 5.578875 4.708493 0.000000 1.457798 2.435445 2.915769 3.623498 4.597966 6.412294 0.000000 3.487604 2.478306 1.371226 2.410467 2.785464 6.236941 3.492546 0.000000 3.257944 2.987529 2.493055 1.415475 2.433605 6.114078 4.001024 3.723368 0.000000 1.450960 2.362998 3.742752 4.527075 5.861878 8.563680 2.392129 4.630540 4.431778 0.000000 5.075256 4.315535 2.814594 2.450436 1.414206 4.682695 4.960534 2.403592 3.729252 6.449050 0.000000 4.690435 3.792297 2.428187 2.805126 2.411149 5.504908 4.508698 1.408399 4.219241 5.942253 1.365686 0.000000 5.451469 5.008500 3.747273 2.450084 1.414720 4.425765 5.612929 4.200110 2.786071 6.834627 2.461411 3.706209 0.000000 7.801230 7.712563 6.410287 5.745878 4.603663 1.533316 7.097311 6.134130 6.494469 9.219496 4.235829 5.112641 4.337658 0.000000 7.356675 7.596422 6.529729 5.560412 4.733354 1.532493 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4.620083 4.749362 4.805925 4.890894 1.335497 5.108836 5.207071 2.628621 0.000000 4.791921 5.113125 4.245295 4.011278 3.716700 2.672946 3.823414 4.253897 4.716119 6.099832 3.719936 4.011615 4.185676 3.456844 3.485913 3.526617 2.423590 5.083151 4.836927 1.207984 1.421798 0.000000 2.116377 1.101276 2.114757 3.432118 4.568933 8.018497 2.783119 2.514297 4.044693 2.565655 4.745116 3.922325 5.843385 8.254719 8.387178 9.136452 3.752951 5.411204 6.190189 6.700697 4.432488 5.638480 0.000000 2.074260 1.094090 2.142620 2.838084 4.199431 8.101419 3.355585 3.227189 2.885931 2.587637 4.846656 4.463720 5.212194 8.406466 8.147022 9.346519 4.050143 4.204087 5.220028 6.908504 4.995149 5.983986 1.753508 0.000000 2.141018 2.629333 3.038230 4.047568 4.901974 6.719468 1.101062 3.192890 4.705863 2.834577 4.963385 4.237535 6.074372 7.249166 7.312173 7.522652 2.145646 5.891465 6.492541 5.265438 2.647868 4.064589 2.547117 3.666758 0.000000 2.061943 3.327752 3.983080 4.598059 5.576791 6.895522 1.094806 4.577672 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0.4302223 0.1992389 0.1785515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 655 654 655 655 655 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 634 RedAO= T EigKep= 1.53D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 654 654 654 654 654 MxSgAt= 47 MxSgA2= 47. 1 -3.28186326e-01 -9.65134944e-02 2.27841754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000874056 0.000881234 -0.004445160 -0.002909982 0.006650315 0.004557716 -0.001994153 0.001262122 -0.000494993 -0.003963876 -0.000461311 -0.001957300 0.004438544 0.001173624 0.002190360 -0.002993452 -0.000880218 -0.000199011 0.003656491 -0.006896625 -0.000426787 -0.001604199 -0.002012649 0.005010008 -0.005076724 -0.001389958 -0.001377502 -0.007208166 -0.001949965 -0.005372641 0.004614790 0.001988491 0.001093584 -0.000712819 -0.001969581 0.004579520 0.004357071 0.001194869 0.002376294 0.001380576 0.003926530 0.004575933 0.000455995 0.004123054 -0.004491821 0.004109356 -0.004177372 -0.000564881 0.000201597 -0.001791459 -0.002360803 0.000453723 0.001829492 -0.004907753 0.002374858 0.002696677 -0.003681335 0.000780086 -0.000709246 0.000647699 0.004892305 -0.000526829 0.001806183 -0.003156707 -0.000997417 0.000734423 -0.000452861 -0.001452189 0.000407856 -0.000056871 0.000508519 -0.000917192 -0.000682408 0.000767777 0.001519191 -0.000407791 -0.000644825 -0.000771196 -0.000533588 -0.000742990 0.000474430 -0.000694940 -0.000534434 0.000201070 0.000345093 -0.001182339 -0.001099059 -0.000915617 0.001446850 -0.000132636 -0.000196399 -0.001113411 0.003003959 0.001058392 0.000163469 -0.000071704 0.000352190 -0.000554572 0.001435996 0.000785775 -0.000149725 0.000606983 -0.000210212 -0.001431738 0.001195501 -0.001225414 0.000866994 -0.000325786 0.001869710 0.000384681 -0.000713221 0.001990737 0.000450932 0.000129886 -0.000522616 -0.001489211 -0.001161126 -0.001308366 0.000927774 0.000619155 -0.000568693 -0.000710570 0.001742721 -0.000910742 -0.000756797 -0.001564527 0.001607248 0.001080771 -0.000110660 -0.000605086 0.001104546 -0.000363964 -0.000362559 0.000452631 -0.001502988 0.000961211 0.000695207 -0.000984747 -0.000537451 -0.000051128 0.001090326 0.007208166 0.002269038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.251057259517 -870.251057684165 -0.000000424648 -870.251057689744 -0.000000005579 -870.251057691153 -0.000000001409 -870.251057691356 -0.000000000203 -870.251057691466 -0.000000000110 -870.251057691506 -0.000000000040 -870.251057692 7 8.661295381798e+02 -5.559645222878e+03 2.053104693697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160091.800S Thu Dec 8 21:20:38 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.056939 -0.601943 0.668819 0.452048 0.340693 0.638785 -0.717156 -0.326511 -0.412768 -0.310591 -0.135286 -0.500487 -0.172733 -0.602273 -0.675866 -0.575402 0.089739 -0.480262 -0.421591 0.060648 -0.313667 -0.021202 0.151722 0.181749 0.157092 0.184255 0.149739 0.170179 0.152541 0.148869 0.133369 0.153561 0.160504 0.158957 0.156444 0.143507 0.155719 0.156267 0.156783 0.162119 0.159021 0.158612 0.158337 0.160509 0.159461 0.160685 0.170063 -0.00000 -14.30862 -10.20237 -10.19221 -10.19133 -10.18585 -10.18517 -10.18291 -10.18244 -10.17821 -10.17632 -10.17444 -10.17418 -10.17399 -10.17357 -10.17312 -10.17311 -10.17074 -10.16552 -10.16325 -10.15484 -10.15446 -10.15412 -0.92192 -0.87701 -0.83030 -0.82533 -0.80483 -0.78436 -0.74320 -0.74279 -0.73330 -0.69347 -0.68631 -0.68345 -0.68306 -0.62663 -0.61755 -0.61398 -0.59361 -0.57414 -0.56286 -0.51497 -0.51038 -0.50050 -0.49487 -0.47347 -0.46926 -0.46407 -0.45180 -0.44503 -0.43819 -0.43703 -0.43110 -0.42081 -0.41519 -0.40186 -0.39782 -0.39094 -0.38860 -0.38783 -0.38344 -0.37025 -0.36608 -0.36379 -0.36202 -0.35991 -0.35213 -0.34337 -0.33796 -0.33710 -0.33358 -0.32369 -0.31432 -0.28951 -0.26533 -0.25128 -0.23206 -0.22617 -0.21565 -0.05101 -0.02795 -0.02004 0.00519 0.01086 0.01412 0.01625 0.02295 0.02873 0.03294 0.03377 0.03782 0.04331 0.04488 0.05018 0.05227 0.05488 0.05639 0.05973 0.06454 0.06658 0.07365 0.07472 0.07784 0.08006 0.08164 0.08462 0.08831 0.09077 0.09464 0.09873 0.10084 0.10500 0.10813 0.11273 0.11435 0.11846 0.11977 0.12446 0.12804 0.13197 0.13410 0.14038 0.14249 0.14675 0.14824 0.15252 0.15466 0.15648 0.16182 0.16265 0.16723 0.16937 0.17271 0.17627 0.17977 0.18208 0.18562 0.18955 0.19361 0.19477 0.19895 0.20090 0.20225 0.20535 0.20965 0.21025 0.21222 0.21306 0.21611 0.21759 0.22056 0.22238 0.22351 0.22631 0.22854 0.23055 0.23288 0.23772 0.23909 0.24334 0.24369 0.24747 0.25197 0.25471 0.25485 0.25730 0.25911 0.26075 0.26394 0.26496 0.26798 0.27223 0.27278 0.27595 0.27813 0.28050 0.28404 0.28417 0.28797 0.29033 0.29169 0.29404 0.29592 0.29914 0.30129 0.30482 0.30784 0.31199 0.31565 0.31915 0.32290 0.32334 0.32556 0.33323 0.33800 0.34031 0.34331 0.34914 0.35781 0.36023 0.36159 0.37010 0.37455 0.38213 0.38519 0.39313 0.39708 0.40301 0.41651 0.42512 0.44597 0.44889 0.46013 0.46855 0.47132 0.47798 0.49049 0.49450 0.49922 0.50449 0.50926 0.51415 0.52334 0.53043 0.53847 0.54173 0.55425 0.55866 0.56042 0.56587 0.57029 0.57371 0.57770 0.58151 0.58868 0.59133 0.59388 0.60240 0.60757 0.61105 0.61188 0.62210 0.62627 0.63467 0.63967 0.64577 0.64752 0.65289 0.65725 0.66321 0.66705 0.67573 0.68126 0.68408 0.68955 0.69151 0.69695 0.69908 0.70056 0.70288 0.70804 0.71111 0.71558 0.72024 0.72335 0.72572 0.72895 0.73593 0.73868 0.74345 0.75065 0.75126 0.75492 0.76110 0.76241 0.76632 0.76748 0.77260 0.77619 0.78496 0.78677 0.79232 0.80033 0.80085 0.80529 0.81180 0.81620 0.82426 0.82792 0.83850 0.84663 0.84997 0.85584 0.86008 0.86435 0.87034 0.87921 0.89013 0.89800 0.90351 0.91406 0.92273 0.93147 0.94043 0.94498 0.94970 0.97020 0.97220 0.98338 0.99293 1.00044 1.00235 1.01227 1.01530 1.03116 1.03518 1.03667 1.04941 1.05659 1.06701 1.07016 1.07512 1.09239 1.09557 1.09730 1.10717 1.11835 1.13644 1.14315 1.14673 1.15701 1.16587 1.16857 1.17684 1.18729 1.19743 1.19993 1.22211 1.24127 1.25539 1.27357 1.27647 1.29719 1.31227 1.33017 1.33897 1.34503 1.35532 1.37536 1.40236 1.40466 1.43269 1.44957 1.45087 1.46540 1.46618 1.47231 1.47881 1.48004 1.49327 1.49732 1.50307 1.51235 1.51650 1.52400 1.53148 1.53468 1.54370 1.54855 1.55512 1.56021 1.56699 1.56908 1.57490 1.58201 1.58746 1.59304 1.60170 1.60391 1.60827 1.61320 1.61811 1.62652 1.63497 1.63906 1.64240 1.64767 1.65613 1.66048 1.66933 1.67536 1.67889 1.68719 1.69471 1.70410 1.70936 1.72581 1.73239 1.74269 1.74714 1.75415 1.75714 1.76356 1.76572 1.77289 1.78236 1.78595 1.79551 1.80026 1.80769 1.81506 1.83026 1.83241 1.84609 1.85672 1.85849 1.86657 1.87340 1.89328 1.90117 1.91565 1.92500 1.92811 1.93482 1.94207 1.95138 1.95327 1.95525 1.96241 1.97270 1.97516 1.98100 1.98517 1.99892 2.00556 2.00934 2.02099 2.02142 2.03484 2.04655 2.05749 2.07957 2.08525 2.10458 2.11690 2.12207 2.12794 2.13149 2.14553 2.15508 2.16538 2.18267 2.18739 2.20393 2.20689 2.21336 2.21533 2.21776 2.23310 2.24090 2.26770 2.27586 2.29240 2.30788 2.31916 2.33450 2.36133 2.38029 2.40330 2.40926 2.42441 2.43349 2.43996 2.44233 2.45587 2.45669 2.46689 2.48195 2.48835 2.50175 2.50860 2.51416 2.52747 2.53196 2.54316 2.54436 2.55264 2.56186 2.56213 2.56734 2.57467 2.58051 2.59145 2.59682 2.62235 2.62421 2.63395 2.64211 2.65123 2.65975 2.67468 2.68098 2.68529 2.69670 2.71025 2.71489 2.72007 2.72866 2.74825 2.75410 2.75642 2.76158 2.76905 2.77297 2.78284 2.79154 2.79526 2.80337 2.80955 2.81712 2.82218 2.83447 2.84043 2.85621 2.86182 2.87557 2.87936 2.89637 2.90446 2.91201 2.91756 2.92047 2.92991 2.93937 2.94880 2.95960 2.96547 2.97665 2.97873 3.00099 3.00977 3.02754 3.03316 3.04404 3.05926 3.06644 3.08745 3.10148 3.11309 3.11576 3.13339 3.14849 3.16412 3.20965 3.21445 3.22153 3.22750 3.24581 3.27564 3.29727 3.33136 3.37032 3.40492 3.42132 3.43925 3.49745 3.49828 3.54838 3.56667 3.57435 3.58741 3.61677 3.63300 3.65003 3.67168 3.72525 3.73390 3.77844 3.78686 3.80220 3.80266 3.80902 3.82936 3.83644 3.83857 3.84924 3.85252 3.87420 3.89654 4.00812 4.04406 4.05290 4.07231 4.13961 4.21858 4.22919 4.29345 4.29935 4.30014 4.35442 4.41152 4.45022 4.83086 4.84151 4.85299 4.87883 23.54016 23.60174 23.80332 23.84038 23.86678 23.88836 23.93592 23.95623 23.96077 23.97658 23.98034 23.98514 24.00470 24.01856 24.02855 24.12460 24.13654 24.19428 24.20038 24.23961 25.13239 35.56113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.035648 -0.624154 0.708598 0.456074 0.364963 0.649943 -0.722141 -0.356693 -0.399204 -0.305261 -0.144243 -0.521855 -0.192181 -0.600180 -0.690890 -0.568514 0.073100 -0.480842 -0.411745 0.070740 -0.318084 -0.010658 0.153671 0.182384 0.158762 0.185050 0.151943 0.170692 0.153598 0.149844 0.135327 0.155358 0.162338 0.163199 0.156498 0.141382 0.156671 0.157606 0.157179 0.162193 0.159627 0.159313 0.159442 0.159925 0.161791 0.162408 0.171383 -0.00000 -3.13918400e-01 -8.53420297e-02 2.57566239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7979 -0.2169 0.6547 1.0547 -111.5496 -136.4242 -128.7841 11.5938 0.8847 -5.7974 14.0364 -10.8383 -3.1981 11.5938 0.8847 -5.7974 -6.5515 -11.0257 5.8750 -7.1843 -7.5755 -7.9415 -3.1465 -2.6542 -15.3521 4.9665 -5693.4253 -2320.0240 -1356.6091 77.9578 29.9523 109.4578 -49.9094 17.0705 -52.5676 -1372.3656 -1252.2022 -576.9368 -3.2026 23.9998 28.4392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -870.2510577 3.975E-9 2.458E-6 10.2758551,-8.5280022,-1.7478529,8.8062352,-0.0131875,-3.8494139 C01[X(C21H25N1)] -0.3124685 -0.0680662 0.2643838 0.000000509 -0.000001230 -0.000006620 0.000002799 0.000004061 0.000006446 -0.000001018 0.000003198 -0.000005751 0.000001560 0.000000775 0.000002392 -0.000001891 -0.000003740 0.000000604 -0.000001321 0.000000867 0.000001437 -0.000002548 0.000006369 -0.000001041 0.000002711 0.000000918 0.000001783 0.000003706 0.000000726 0.000000597 -0.000000305 0.000002196 0.000002283 0.000001832 0.000001305 -0.000003099 -0.000003279 -0.000002239 0.000002150 0.000001397 -0.000000196 0.000001512 0.000000265 -0.000009808 -0.000005320 0.000001820 -0.000006713 0.000006618 -0.000003793 -0.000000352 0.000000479 -0.000002850 0.000000328 -0.000001387 0.000000326 0.000001468 0.000000843 0.000003792 0.000000414 0.000000591 0.000000261 -0.000000893 0.000001169 0.000000496 -0.000000212 -0.000001881 -0.000000745 -0.000002220 0.000000340 -0.000001432 0.000003459 -0.000001886 -0.000000462 0.000001714 -0.000001771 -0.000001999 0.000001821 -0.000001695 -0.000001577 0.000000438 -0.000000679 -0.000001352 0.000001842 -0.000001061 0.000000491 0.000002447 -0.000001448 -0.000000923 0.000004163 -0.000002888 0.000000011 0.000004197 -0.000002369 -0.000000278 0.000004601 -0.000003299 0.000000886 -0.000001958 0.000001114 -0.000000425 0.000000011 -0.000000576 0.000002471 -0.000001375 0.000001025 -0.000000783 -0.000002295 0.000002073 -0.000000491 -0.000000737 0.000002187 -0.000000003 -0.000002519 0.000002740 0.000000622 -0.000001904 0.000000408 0.000000094 -0.000000913 -0.000000234 0.000001019 -0.000000692 -0.000000427 -0.000001116 -0.000004147 0.000000559 -0.000000786 -0.000003256 0.000000498 -0.000000441 -0.000004365 0.000001104 0.000000040 0.000002746 0.000000491 0.000002477 0.000001363 0.000000701 0.000002755 -0.000000137 0.000001752 -0.000002523 0.000000474 -0.000000465 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3168,-1.0532,-.7381;-3.465,-.0025,.2991;-2.168,.5341,.8587;-1.2634,1.3106,.0648;.0051,1.6845,.6196;3.8597,-.7665,-.2313;-2.4184,-2.1493,-.3242;-1.8247,.2274,2.1587;-1.5568,1.7127,-1.2663;-4.6507,-1.5785,-1.0467;.322,1.314,1.9528;-.5837,.6156,2.7125;.9292,2.4086,-.1804;4.1947,.1631,.9571;3.9065,.0411,-1.5471;4.8825,-1.9213,-.292;-.9694,-1.8265,-.543;-.6434,2.4224,-2.0129;.6169,2.7668,-1.4702;2.5048,-1.3072,-.0467;.0145,-2.0677,.3353;1.3691,-1.6945,.113;-4.0551,-.3955,1.142;-4.0514,.8065,-.1469;-2.5956,-2.4567,.7189;-2.667,-3.0119,-.9522;-2.5082,-.361,2.7613;-2.5132,1.4539,-1.6997;-4.5904,-2.2982,-1.8657;-5.3058,-.7614,-1.3585;-5.1189,-2.0771,-.1805;1.2905,1.5902,2.3558;-.3441,.3381,3.733;1.8907,2.6712,.2475;4.1694,-.3866,1.9017;3.4815,.9886,1.0186;5.1978,.5797,.8262;4.9083,.4576,-1.6874;3.6747,-.5966,-2.4042;3.1882,.8645,-1.5241;4.8678,-2.5052,.632;4.6654,-2.591,-1.1284;5.8892,-1.515,-.4275;-.7293,-1.3599,-1.4945;-.8891,2.7188,-3.0266;1.3317,3.3151,-2.0735;-.2231,-2.5071,1.3018; Gaussian 16 GINC-DEPAZ17 APULGAR Optimization terbinafine CONF2 water EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3168,-1.0532,-.7381;-3.465,-.0025,.2991;-2.168,.5341,.8587;-1.2634,1.3106,.0648;.0051,1.6845,.6196;3.8597,-.7665,-.2313;-2.4184,-2.1493,-.3242;-1.8247,.2274,2.1587;-1.5568,1.7127,-1.2663;-4.6508,-1.5785,-1.0467;.322,1.314,1.9528;-.5837,.6156,2.7125;.9292,2.4086,-.1804;4.1947,.1631,.9571;3.9065,.0411,-1.5471;4.8825,-1.9213,-.292;-.9694,-1.8265,-.543;-.6434,2.4224,-2.0129;.6169,2.7668,-1.4702;2.5048,-1.3072,-.0467;.0145,-2.0677,.3353;1.3691,-1.6945,.113;-4.0551,-.3955,1.142;-4.0514,.8065,-.1469;-2.5956,-2.4567,.7189;-2.667,-3.0119,-.9522;-2.5082,-.361,2.7613;-2.5132,1.4539,-1.6997;-4.5904,-2.2982,-1.8657;-5.3058,-.7614,-1.3585;-5.1189,-2.0771,-.1805;1.2905,1.5902,2.3558;-.3441,.3381,3.733;1.8907,2.6712,.2475;4.1694,-.3866,1.9017;3.4815,.9886,1.0186;5.1978,.5797,.8262;4.9083,.4576,-1.6874;3.6747,-.5966,-2.4042;3.1882,.8645,-1.5241;4.8678,-2.5052,.632;4.6654,-2.591,-1.1284;5.8892,-1.515,-.4275;-.7293,-1.3599,-1.4945;-.8891,2.7188,-3.0266;1.3317,3.3151,-2.0735;-.2231,-2.5071,1.3018; Optimization terbinafine CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4838 1.4764 1.4664 1.511 1.1015 1.0942 1.4323 1.3792 1.4341 1.4211 1.4196 1.4206 1.5455 1.5446 1.5438 1.4704 1.5006 1.1019 1.0956 1.4132 1.0846 1.3767 1.0815 1.092 1.0926 1.1036 1.3731 1.0848 1.0843 1.3746 1.0847 1.0931 1.0927 1.094 1.094 1.0932 1.093 1.0932 1.0932 1.094 1.3408 1.0866 1.4147 1.0844 1.0842 1.2105 1.4226 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 112.9841 108.0545 110.2754 115.1264 109.6184 106.9821 107.6497 110.3951 106.772 121.9624 118.9334 119.0658 119.0513 122.8316 118.1085 119.5166 119.3696 121.1107 109.5129 109.6669 108.9292 109.7213 109.0948 109.8978 112.7713 112.0083 106.6096 110.6871 107.7492 106.646 121.7952 119.1722 118.9888 121.1196 119.3564 119.5238 110.0966 109.7263 112.4928 108.1789 108.3193 107.906 120.3424 118.7982 120.8592 120.1399 119.5062 120.3393 120.892 118.5481 120.5596 110.9129 110.8622 109.6208 108.4363 108.4265 108.5113 109.6415 110.8886 110.8528 108.4037 108.5255 108.4583 110.9413 110.904 109.6751 108.4677 108.3841 108.392 125.059 115.6834 119.2574 120.5662 119.8346 119.599 119.9259 120.2743 119.7996 123.3094 119.6295 116.9209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 5 5 5 5 -1 -1 -2 -2 177.0775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4577 179.9807 180.984 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 50.6671 -70.8462 173.7389 172.9547 51.4414 -63.9734 -82.8861 42.7693 159.0645 156.0781 -78.2666 38.0287 175.417 56.4624 -63.6693 -60.6482 -179.6028 60.2655 67.708 -110.0141 -169.7181 12.5598 -53.5269 128.751 -174.3209 4.5897 3.3982 -177.6912 175.3829 -2.1823 -2.406 -179.9713 -1.8788 177.4941 179.159 -1.4681 -177.8841 1.957 1.0362 -179.1227 -0.7172 179.1079 179.921 -0.2538 0.7315 -179.0663 -179.9059 0.2963 -179.9151 59.5586 -60.2149 -59.4616 -179.988 60.2385 60.8471 -59.6793 -179.4528 60.2004 179.8703 -59.5981 -60.2198 59.45 179.9817 179.3361 -60.994 59.5376 59.5235 -179.8635 -60.1768 179.8502 -59.5367 60.15 -60.1942 60.4188 -179.8945 119.6805 -52.0553 1.906 -169.8299 -119.7381 68.5261 135.8304 -44.0192 9.4646 -170.3851 -106.7909 73.3595 -0.2111 -178.8225 177.3584 -1.2529 0.1602 -179.9903 -179.6807 0.1688 1.7921 -179.6082 -178.0294 0.5703 0.4807 -179.6969 -179.7256 0.0968 -177.2344 -1.6756 2.6102 178.1691 -0.9413 179.2354 179.2088 -0.6145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00114 0.00270 0.00386 0.00404 0.00411 0.00527 0.00656 0.00935 0.01370 0.01468 0.01627 0.01666 0.01697 0.01791 0.01916 0.02107 0.02213 0.02235 0.02343 0.02377 0.02419 0.02521 0.02688 0.02719 0.02781 0.02903 0.03185 0.03836 0.04122 0.04497 0.04511 0.04518 0.04524 0.04611 0.04632 0.04654 0.04866 0.05087 0.05234 0.05556 0.05902 0.06119 0.06150 0.06226 0.06798 0.08715 0.08906 0.09226 0.10544 0.10839 0.11070 0.11503 0.11665 0.11934 0.11942 0.12024 0.12074 0.12186 0.12329 0.12416 0.12435 0.12531 0.12699 0.12821 0.13826 0.14178 0.14296 0.14753 0.14824 0.15415 0.16310 0.16717 0.16801 0.17316 0.17468 0.17629 0.18043 0.18691 0.18970 0.19458 0.19596 0.19783 0.20201 0.20578 0.22077 0.26188 0.27048 0.27172 0.27349 0.27850 0.28683 0.29269 0.30074 0.30608 0.30694 0.31468 0.32219 0.32705 0.33132 0.33144 0.33203 0.33228 0.33371 0.33406 0.33512 0.33569 0.33742 0.34027 0.34078 0.34202 0.34443 0.34656 0.34773 0.34983 0.35187 0.35521 0.35611 0.35663 0.35709 0.35733 0.35778 0.36054 0.36752 0.38603 0.39198 0.40054 0.42588 0.44427 0.47847 0.48365 0.49676 0.50452 0.59522 1.03133 1.15067 Angle between quadratic step and forces= 75.46 degrees. 1 2 0.00009996 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80405 2.79004 2.77118 2.85540 2.08144 2.06767 2.70665 2.60626 2.71011 2.68555 2.68268 2.68451 2.92063 2.91886 2.91741 2.77864 2.83572 2.08224 2.07035 2.67065 2.04968 2.60162 2.04375 2.06361 2.06480 2.08556 2.59473 2.04992 2.04901 2.59765 2.04979 2.06569 2.06484 2.06744 2.06730 2.06578 2.06540 2.06579 2.06576 2.06741 2.53366 2.05344 2.67335 2.04925 2.04889 2.28752 2.68830 2.05584 1.97195 1.88591 1.92467 2.00934 1.91320 1.86719 1.87884 1.92676 1.86352 2.12865 2.07578 2.07809 2.07784 2.14382 2.06138 2.08596 2.08339 2.11378 1.91136 1.91405 1.90117 1.91500 1.90406 1.91808 1.96823 1.95491 1.86069 1.93185 1.88058 1.86132 2.12573 2.07995 2.07675 2.11394 2.08316 2.08608 1.92155 1.91508 1.96337 1.88808 1.89053 1.88332 2.10037 2.07342 2.10939 2.09684 2.08578 2.10032 2.10996 2.06905 2.10416 1.93580 1.93491 1.91324 1.89257 1.89240 1.89388 1.91360 1.93537 1.93475 1.89200 1.89413 1.89295 1.93629 1.93564 1.91419 1.89312 1.89166 1.89180 2.18269 2.01906 2.08143 2.10428 2.09151 2.08740 2.09310 2.09918 2.09090 2.15215 2.08793 2.04065 3.09058 3.07977 3.14126 3.15877 0.88431 -1.23650 3.03232 3.01863 0.89782 -1.11655 -1.44663 0.74646 2.77620 2.72408 -1.36601 0.66373 3.06160 0.98545 -1.11124 -1.05851 -3.13466 1.05183 1.18173 -1.92011 -2.96214 0.21921 -0.93422 2.24713 -3.04247 0.08011 0.05931 -3.10130 3.06101 -0.03809 -0.04199 -3.14109 -0.03279 3.09786 3.12691 -0.02562 -3.10466 0.03416 0.01809 -3.12628 -0.01252 3.12602 3.14021 -0.00443 0.01277 -3.12530 -3.13995 0.00517 -3.14011 1.03949 -1.05095 -1.03780 -3.14138 1.05136 1.06198 -1.04160 -3.13204 1.05070 3.13933 -1.04018 -1.05103 1.03760 3.14127 3.13001 -1.06455 1.03913 1.03888 -3.13921 -1.05028 3.13898 -1.03911 1.04981 -1.05059 1.05451 -3.13975 2.08882 -0.90854 0.03327 -2.96409 -2.08982 1.19601 2.37069 -0.76828 0.16519 -2.97378 -1.86385 1.28037 -0.00369 -3.12104 3.09549 -0.02187 0.00280 -3.14142 -3.13602 0.00295 0.03128 -3.13475 -3.10720 0.00995 0.00839 -3.13630 -3.13680 0.00169 -3.09332 -0.02924 0.04556 3.10964 -0.01643 3.12825 3.12778 -0.01072 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00005 -0.00005 -0.00004 -0.00006 -0.00007 -0.00005 0.00001 0.00001 -0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00000 0.00005 0.00009 0.00009 0.00004 0.00004 -0.00008 -0.00008 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00019 -0.00020 -0.00020 -0.00020 -0.00018 -0.00019 0.00028 0.00026 0.00027 0.00025 0.00030 0.00028 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 2.80407 2.79003 2.77118 2.85539 2.08144 2.06767 2.70664 2.60627 2.71010 2.68555 2.68267 2.68451 2.92061 2.91885 2.91740 2.77864 2.83572 2.08224 2.07036 2.67064 2.04968 2.60162 2.04376 2.06361 2.06480 2.08556 2.59474 2.04992 2.04901 2.59765 2.04979 2.06569 2.06485 2.06744 2.06730 2.06578 2.06540 2.06579 2.06576 2.06741 2.53366 2.05343 2.67335 2.04925 2.04888 2.28752 2.68829 2.05584 1.97193 1.88591 1.92467 2.00930 1.91320 1.86718 1.87886 1.92679 1.86352 2.12865 2.07578 2.07809 2.07783 2.14382 2.06138 2.08596 2.08339 2.11377 1.91137 1.91405 1.90117 1.91499 1.90407 1.91808 1.96824 1.95492 1.86070 1.93185 1.88057 1.86131 2.12573 2.07994 2.07675 2.11394 2.08317 2.08608 1.92154 1.91508 1.96337 1.88807 1.89054 1.88332 2.10037 2.07343 2.10939 2.09683 2.08578 2.10031 2.10996 2.06906 2.10416 1.93581 1.93492 1.91326 1.89255 1.89239 1.89386 1.91362 1.93538 1.93476 1.89199 1.89411 1.89294 1.93630 1.93565 1.91420 1.89311 1.89165 1.89179 2.18269 2.01907 2.08143 2.10428 2.09151 2.08740 2.09310 2.09918 2.09090 2.15215 2.08793 2.04066 3.09058 3.07976 3.14125 3.15875 0.88426 -1.23655 3.03228 3.01857 0.89776 -1.11660 -1.44663 0.74648 2.77620 2.72410 -1.36598 0.66374 3.06158 0.98545 -1.11125 -1.05855 -3.13469 1.05180 1.18171 -1.92008 -2.96216 0.21924 -0.93422 2.24718 -3.04238 0.08020 0.05935 -3.10125 3.06093 -0.03816 -0.04202 -3.14112 -0.03281 3.09787 3.12689 -0.02562 -3.10469 0.03415 0.01806 -3.12628 -0.01254 3.12601 3.14017 -0.00447 0.01278 -3.12529 -3.13991 0.00521 -3.14010 1.03951 -1.05093 -1.03780 -3.14137 1.05137 1.06198 -1.04159 -3.13203 1.05069 3.13933 -1.04019 -1.05104 1.03760 3.14127 3.13000 -1.06455 1.03913 1.03889 -3.13920 -1.05028 3.13899 -1.03910 1.04982 -1.05058 1.05452 -3.13974 2.08863 -0.90874 0.03307 -2.96429 -2.09001 1.19582 2.37097 -0.76802 0.16546 -2.97353 -1.86355 1.28064 -0.00369 -3.12104 3.09548 -0.02187 0.00282 -3.14140 -3.13602 0.00294 0.03131 -3.13473 -3.10718 0.00997 0.00838 -3.13632 -3.13681 0.00168 -3.09338 -0.02929 0.04552 3.10961 -0.01644 3.12825 3.12778 -0.01072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000667 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.745017e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4838 1.4764 1.4664 1.511 1.1015 1.0942 1.4323 1.3792 1.4341 1.4211 1.4196 1.4206 1.5455 1.5446 1.5438 1.4704 1.5006 1.1019 1.0956 1.4132 1.0846 1.3767 1.0815 1.092 1.0926 1.1036 1.3731 1.0848 1.0843 1.3746 1.0847 1.0931 1.0927 1.094 1.094 1.0932 1.093 1.0932 1.0932 1.094 1.3408 1.0866 1.4147 1.0844 1.0842 1.2105 1.4226 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 112.9841 108.0545 110.2754 115.1264 109.6184 106.9821 107.6497 110.3951 106.772 121.9624 118.9334 119.0658 119.0513 122.8316 118.1085 119.5166 119.3696 121.1107 109.5129 109.6669 108.9292 109.7213 109.0948 109.8978 112.7713 112.0083 106.6096 110.6871 107.7492 106.646 121.7952 119.1722 118.9888 121.1196 119.3564 119.5238 110.0966 109.7263 112.4928 108.1789 108.3193 107.906 120.3424 118.7982 120.8592 120.1399 119.5062 120.3393 120.892 118.5481 120.5596 110.9129 110.8622 109.6208 108.4363 108.4265 108.5113 109.6415 110.8886 110.8528 108.4037 108.5255 108.4583 110.9413 110.904 109.6751 108.4677 108.3841 108.392 125.059 115.6834 119.2574 120.5662 119.8346 119.599 119.9259 120.2743 119.7996 123.3094 119.6295 116.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 5 5 5 -1 -1 -2 177.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4577 179.9807 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 50.6671 -70.8462 173.7389 172.9547 51.4414 -63.9734 -82.8861 42.7693 159.0645 156.0781 -78.2666 38.0287 175.417 56.4624 -63.6693 -60.6482 -179.6028 60.2655 67.708 -110.0141 -169.7181 12.5598 -53.5269 128.751 -174.3209 4.5897 3.3982 -177.6912 175.3829 -2.1823 -2.406 -179.9713 -1.8788 177.4941 179.159 -1.4681 -177.8841 1.957 1.0362 -179.1227 -0.7172 179.1079 179.921 -0.2538 0.7315 -179.0663 -179.9059 0.2963 -179.9151 59.5586 -60.2149 -59.4616 -179.988 60.2385 60.8471 -59.6793 -179.4528 60.2004 179.8703 -59.5981 -60.2198 59.45 179.9817 179.3361 -60.994 59.5376 59.5235 -179.8635 -60.1768 179.8502 -59.5367 60.15 -60.1942 60.4188 -179.8945 119.6805 -52.0553 1.906 -169.8299 -119.7381 68.5261 135.8304 -44.0192 9.4646 -170.3851 -106.7909 73.3595 -0.2111 -178.8225 177.3584 -1.2529 0.1602 -179.9903 -179.6807 0.1688 1.7921 -179.6082 -178.0294 0.5703 0.4807 -179.6969 -179.7256 0.0968 -177.2344 -1.6756 2.6102 178.1691 -0.9413 179.2354 179.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1770.2033307404 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531609459 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.483838 0.000000 2.527647 1.511013 0.000000 3.232452 2.574093 1.432299 0.000000 4.513730 3.871718 2.470449 1.434129 0.000000 7.200085 7.383441 6.261947 5.536043 4.646382 0.000000 1.476426 2.468300 2.943192 3.668273 4.632762 6.429259 0.000000 3.501180 2.490315 1.379171 2.423413 2.800085 6.245913 3.488015 0.000000 3.320679 3.005589 2.505648 1.421133 2.448838 6.046122 4.067540 3.742846 0.000000 1.466446 2.387676 3.775890 4.588716 5.924585 8.587855 2.414717 4.639241 4.522485 0.000000 5.107434 4.336933 2.829393 2.465381 1.419611 4.649065 4.968838 2.414806 3.748539 6.487807 0.000000 4.707606 3.808948 2.439938 2.820546 2.422807 5.506328 4.498041 1.413248 4.240483 5.957011 1.373072 0.000000 5.506696 5.035048 3.766415 2.464371 1.420580 4.321079 5.656998 4.220522 2.800623 6.912523 2.473327 3.724621 0.000000 7.795916 7.689656 6.374247 5.648353 4.470041 1.545532 7.121976 6.138452 6.358029 9.235265 4.160986 5.110714 4.123112 0.000000 7.350437 7.599308 6.552150 5.562220 4.755675 1.544594 6.804292 6.827492 5.720237 8.723559 5.169028 6.215865 4.042035 2.523726 0.000000 8.257185 8.585504 7.553925 6.952998 6.133630 1.543825 7.304536 7.457116 7.457820 9.569171 6.025316 6.733659 5.864232 2.525491 2.525569 0.000000 2.479249 3.203785 2.995628 3.208970 3.824754 4.953844 1.500597 3.499918 3.659844 3.723925 4.214234 4.087898 4.655377 5.733820 5.317027 5.857993 0.000000 4.566397 4.380265 3.759789 2.436660 2.809751 5.798295 5.186758 4.859625 1.376718 5.744535 4.229332 5.059419 2.414777 6.110011 5.156467 7.236265 4.507783 0.000000 5.531928 5.240319 4.261964 2.830607 2.431622 4.953231 5.890169 5.057591 2.424355 6.841691 3.730267 4.854363 1.374616 5.046983 4.272834 6.446797 4.947169 1.414674 0.000000 5.868042 6.120446 5.103410 4.589606 3.955065 1.470395 5.002443 5.095398 5.206097 7.230162 3.953905 4.566098 4.038263 2.454618 2.456373 2.467921 3.547667 5.261765 4.710365 0.000000 3.644068 4.046355 3.436027 3.622034 3.762996 4.098742 2.522062 3.460436 4.396097 4.890148 3.761224 3.634378 4.597841 4.778838 4.810268 4.910431 1.340754 5.109576 5.195690 2.631745 0.000000 4.805584 5.125014 4.246597 3.995374 3.678978 2.680036 3.839722 4.251929 4.698109 6.131618 3.678668 3.988427 4.137048 3.485286 3.493794 3.543893 2.432330 5.051522 4.793249 1.210505 1.422585 0.000000 2.124256 1.101452 2.122636 3.444517 4.591826 8.041574 2.811443 2.529146 4.060308 2.558229 4.768520 3.941975 5.869810 8.270745 8.414839 9.179567 3.795877 5.434496 6.217019 6.728771 4.473072 5.671702 0.000000 2.085033 1.094163 2.152364 2.841136 4.220669 8.066381 3.381466 3.257254 2.880567 2.618526 4.877828 4.498624 5.232055 8.344534 8.116376 9.342159 4.072886 4.208102 5.233295 6.889221 5.002478 5.975306 1.762363 0.000000 2.147849 2.637333 3.024464 4.049135 4.891185 6.740177 1.101876 3.141955 4.733356 2.848227 4.924764 4.178629 6.074899 7.282036 7.324720 7.565041 2.152707 5.922826 6.511345 5.284085 2.666622 4.082511 2.560840 3.676618 0.000000 2.074823 3.355508 4.012792 4.657113 5.627377 6.939656 1.095583 4.569538 4.863488 2.449292 6.007244 5.561373 6.550609 7.798007 7.272265 7.656328 2.110560 5.895072 6.666756 5.520268 3.120824 4.377233 3.627442 4.140682 1.762401 0.000000 3.657755 2.665783 2.129997 3.408045 3.884314 7.047657 3.567455 1.084644 4.628933 4.535818 3.386608 2.158587 5.304668 6.961195 7.737750 8.147344 3.928644 5.832459 6.120046 5.823257 3.893855 4.881125 2.239708 3.493145 2.927667 4.565425 0.000000 2.802858 2.649950 2.740574 2.167083 3.431394 6.906565 3.857982 4.106867 1.081507 3.767087 4.625941 4.888143 3.882027 7.329513 6.575192 8.250473 3.805650 2.128957 3.402061 5.961279 4.788822 5.317055 3.724666 2.279592 4.598924 4.530606 4.816095 0.000000 2.107948 3.350137 4.616500 5.274396 6.569429 8.741875 2.667473 5.497623 5.064554 1.092015 7.194484 6.745613 7.447155 9.550056 8.818790 9.610030 3.883738 6.155068 7.275047 7.391343 5.109019 6.308299 3.599047 3.589408 3.268712 2.245693 5.431168 4.291948 0.000000 2.103801 2.590827 4.054647 4.760286 6.172650 9.234536 3.366389 5.046492 4.492810 1.092645 6.851611 6.384933 7.093127 9.822251 9.249170 10.309392 4.539165 5.683631 6.894888 7.938775 5.734177 6.898566 2.819686 2.345161 3.812481 3.491870 4.995979 3.580904 1.769429 0.000000 2.146341 2.696203 4.075039 5.138235 6.406673 9.073859 2.705248 4.651305 5.313212 1.103633 6.756771 6.015622 7.529987 9.646539 9.370847 10.003203 4.172853 6.605549 7.617462 7.663645 5.159242 6.505899 2.389228 3.074952 2.705609 2.735224 4.291292 4.643868 1.779919 1.775779 0.000000 6.147164 5.420455 3.913836 3.442293 2.162337 4.341347 5.909546 3.405954 4.608883 7.544276 1.084772 2.142439 2.689336 3.525201 4.947317 5.678340 5.018391 4.849519 4.059151 3.954903 4.369303 3.978148 5.830268 5.950982 5.844562 6.912627 4.289724 5.561888 8.217405 7.927040 7.807856 0.000000 5.546460 4.652626 3.409752 3.904642 3.410017 5.882781 5.191396 2.163883 5.324735 6.713047 2.136601 1.084290 4.606800 5.323229 6.784953 6.972997 4.833251 6.119528 5.821985 5.010915 4.178546 4.491205 4.585024 5.386706 4.686621 6.210399 2.473031 5.955194 7.505028 7.193751 6.629227 2.477201 0.000000 6.477742 5.986197 4.627515 3.439921 2.160419 3.990491 6.490989 4.840367 3.885291 7.907309 2.685336 4.052776 1.084702 3.478915 3.768562 5.507554 5.388405 3.404807 2.140643 4.036263 5.097601 4.398842 6.749629 6.240338 6.829726 7.383103 5.904548 4.966719 8.435962 8.133416 8.477278 2.444127 4.752532 0.000000 7.965988 7.810231 6.488319 5.980818 4.824396 2.188530 7.173684 6.030933 6.872596 9.375965 4.206830 4.924863 4.758928 1.093116 3.485113 2.770563 5.870023 6.810061 5.825287 2.722988 4.747961 3.570977 8.259537 8.555834 7.172843 7.859608 6.732768 7.811257 9.725280 10.027428 9.667797 3.521647 4.924538 4.156830 0.000000 7.312434 7.053565 5.669963 4.850480 3.567705 2.187553 6.816030 5.480369 5.579330 8.774278 3.310743 4.419784 3.157243 1.092665 2.767876 3.485378 5.493036 5.315978 4.190689 2.712787 4.672019 3.532865 7.663599 7.624691 6.992181 7.595493 6.382353 6.598659 9.180223 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3499,-.9431,-.8124;-3.4917,.0258,.3025;-2.1916,.5053,.905;-1.2774,1.3323,.1757;-.0073,1.6504,.7608;3.8273,-.7637,-.2673;-2.4629,-2.0762,-.4822;-1.8553,.096,2.1784;-1.5629,1.8387,-1.1211;-4.6876,-1.4304,-1.1639;.3019,1.1751,2.0623;-.6126,.4286,2.7635;.9259,2.4254,.0215;4.167,.0682,.9902;3.8858,.1426,-1.5167;4.8397,-1.9199,-.4145;-1.0102,-1.7511,-.6718;-.6406,2.5953,-1.8084;.621,2.885,-1.2376;2.467,-1.3042,-.1284;-.0314,-2.0686,.1877;1.3273,-1.6921,-.0019;-4.0881,-.4256,1.1111;-4.0693,.8722,-.0811;-2.6461,-2.4616,.5337;-2.7173,-2.8854,-1.1755;-2.5461,-.5307,2.732;-2.5203,1.6232,-1.5755;-4.6312,-2.0854,-2.0359;-5.3341,-.5857,-1.4133;-5.163,-1.99,-.34;1.2716,1.4102,2.4878;-.3788,.0709,3.7601;1.8884,2.6452,.4707;4.1337,-.5525,1.8894;3.4612,.8932,1.1135;5.1743,.4843,.8943;4.8917,.5593,-1.6219;3.6509,-.4248,-2.4211;3.1749,.9685,-1.4319;4.8167,-2.5732,.4616;4.6192,-2.5209,-1.3006;5.8505,-1.5138,-.5157;-.7628,-1.2147,-1.5839;-.8804,2.9714,-2.7968;1.3426,3.4715,-1.795;-.2761,-2.5791,1.1167; 0.4302223 0.1992389 0.1785515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 634 RedAO= T EigKep= 1.53D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 654 654 654 654 654 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.251057691511 -870.251057692 1 8.661295390046e+02 -5.559645228055e+03 2.053104698049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.34D-14 1.00D-09 XBig12= 3.80D+02 7.10D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.34D-14 1.00D-09 XBig12= 7.78D+01 9.68D-01. 141 vectors produced by pass 2 Test12= 4.34D-14 1.00D-09 XBig12= 1.19D+00 9.69D-02. 141 vectors produced by pass 3 Test12= 4.34D-14 1.00D-09 XBig12= 3.88D-03 4.82D-03. 141 vectors produced by pass 4 Test12= 4.34D-14 1.00D-09 XBig12= 8.09D-06 1.34D-04. 119 vectors produced by pass 5 Test12= 4.34D-14 1.00D-09 XBig12= 1.42D-08 7.47D-06. 33 vectors produced by pass 6 Test12= 4.34D-14 1.00D-09 XBig12= 2.19D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.00D-09 XBig12= 3.59D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 860 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.057 58.530 326.658 13.435 -60.575 402.433 477.287 63.037 329.644 18.254 -67.886 421.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136881.800S Thu Dec 8 22:55:48 2022 -14.30862 -10.20237 -10.19221 -10.19133 -10.18585 -10.18517 -10.18291 -10.18244 -10.17821 -10.17632 -10.17444 -10.17418 -10.17399 -10.17357 -10.17312 -10.17311 -10.17074 -10.16552 -10.16325 -10.15484 -10.15446 -10.15412 -0.92192 -0.87701 -0.83030 -0.82533 -0.80483 -0.78436 -0.74320 -0.74279 -0.73330 -0.69347 -0.68631 -0.68345 -0.68306 -0.62663 -0.61755 -0.61398 -0.59361 -0.57414 -0.56286 -0.51497 -0.51038 -0.50050 -0.49487 -0.47347 -0.46926 -0.46407 -0.45180 -0.44503 -0.43819 -0.43703 -0.43110 -0.42081 -0.41519 -0.40186 -0.39782 -0.39094 -0.38860 -0.38783 -0.38345 -0.37025 -0.36608 -0.36379 -0.36202 -0.35991 -0.35213 -0.34337 -0.33796 -0.33710 -0.33358 -0.32369 -0.31432 -0.28951 -0.26533 -0.25128 -0.23206 -0.22617 -0.21565 -0.05101 -0.02795 -0.02004 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2.21776 2.23310 2.24090 2.26770 2.27586 2.29240 2.30788 2.31916 2.33450 2.36133 2.38029 2.40330 2.40926 2.42441 2.43349 2.43996 2.44233 2.45587 2.45669 2.46689 2.48195 2.48835 2.50175 2.50860 2.51416 2.52747 2.53196 2.54316 2.54436 2.55264 2.56186 2.56213 2.56734 2.57467 2.58051 2.59145 2.59682 2.62235 2.62421 2.63395 2.64211 2.65123 2.65975 2.67468 2.68098 2.68529 2.69670 2.71025 2.71489 2.72007 2.72866 2.74825 2.75410 2.75642 2.76158 2.76905 2.77297 2.78284 2.79154 2.79526 2.80337 2.80955 2.81712 2.82218 2.83447 2.84043 2.85621 2.86182 2.87557 2.87936 2.89637 2.90446 2.91201 2.91756 2.92047 2.92991 2.93937 2.94880 2.95960 2.96547 2.97665 2.97873 3.00099 3.00977 3.02754 3.03316 3.04404 3.05926 3.06644 3.08745 3.10148 3.11309 3.11576 3.13339 3.14849 3.16412 3.20965 3.21445 3.22153 3.22750 3.24581 3.27564 3.29727 3.33136 3.37032 3.40492 3.42132 3.43925 3.49745 3.49828 3.54838 3.56667 3.57435 3.58741 3.61677 3.63300 3.65003 3.67168 3.72525 3.73390 3.77844 3.78686 3.80220 3.80266 3.80902 3.82936 3.83644 3.83857 3.84924 3.85252 3.87420 3.89654 4.00812 4.04406 4.05290 4.07231 4.13961 4.21858 4.22919 4.29345 4.29935 4.30014 4.35442 4.41152 4.45022 4.83086 4.84151 4.85299 4.87883 23.54016 23.60174 23.80332 23.84038 23.86678 23.88836 23.93592 23.95623 23.96077 23.97658 23.98034 23.98514 24.00470 24.01856 24.02855 24.12460 24.13654 24.19428 24.20038 24.23961 25.13239 35.56113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.035648 -0.624154 0.708598 0.456074 0.364962 0.649943 -0.722141 -0.356693 -0.399204 -0.305261 -0.144243 -0.521855 -0.192181 -0.600180 -0.690890 -0.568514 0.073100 -0.480842 -0.411745 0.070740 -0.318083 -0.010658 0.153671 0.182384 0.158762 0.185050 0.151943 0.170691 0.153598 0.149844 0.135327 0.155358 0.162338 0.163199 0.156498 0.141382 0.156671 0.157606 0.157179 0.162193 0.159627 0.159313 0.159442 0.159925 0.161791 0.162408 0.171383 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C 0.035648 -0.288100 0.708598 0.456074 0.364962 0.649943 -0.378329 -0.204750 -0.228512 0.133507 0.011115 -0.359517 -0.028983 -0.145630 -0.213912 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38.9336 47.8277 51.3746 72.5147 72.8835 85.7769 106.3668 146.6709 148.6290 182.6321 185.2919 237.7714 240.5184 257.3663 269.6778 276.2281 298.1773 300.5260 318.7816 342.9987 358.7755 371.1134 394.2614 414.0564 417.2514 443.5846 444.8573 454.5385 480.4885 515.0660 526.0421 547.9373 563.7219 570.8020 588.6868 623.1846 659.6727 689.0301 731.4932 745.2113 788.7267 803.3716 804.7950 816.1718 846.1857 870.1672 891.1665 892.6223 930.6273 935.9437 938.4858 952.6506 976.9143 978.1255 983.8086 995.8636 997.5176 1003.2045 1019.5433 1039.7887 1054.2323 1054.9965 1072.0658 1099.0658 1104.6721 1113.8814 1135.5480 1159.0508 1166.2687 1182.1348 1188.8749 1210.8183 1217.1537 1219.3836 1232.2101 1253.6347 1263.8582 1284.5836 1291.3322 1296.9862 1320.3452 1335.2797 1375.4865 1385.9730 1394.2164 1394.4410 1394.5284 1411.1207 1418.5431 1422.1199 1456.4639 1466.6425 1470.5416 1473.1825 1474.0914 1475.5844 1482.1536 1485.3762 1486.3838 1488.6944 1494.5251 1500.0989 1505.0489 1542.1954 1611.8795 1631.0962 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Gaussian 16 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction terbinafine CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1770.2033307404 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531609459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.483838 0.000000 2.527647 1.511013 0.000000 3.232452 2.574093 1.432299 0.000000 4.513730 3.871718 2.470449 1.434129 0.000000 7.200085 7.383441 6.261947 5.536043 4.646382 0.000000 1.476426 2.468300 2.943192 3.668273 4.632762 6.429259 0.000000 3.501180 2.490315 1.379171 2.423413 2.800085 6.245913 3.488015 0.000000 3.320679 3.005589 2.505648 1.421133 2.448838 6.046122 4.067540 3.742846 0.000000 1.466446 2.387676 3.775890 4.588716 5.924585 8.587855 2.414717 4.639241 4.522485 0.000000 5.107434 4.336933 2.829393 2.465381 1.419611 4.649065 4.968838 2.414806 3.748539 6.487807 0.000000 4.707606 3.808948 2.439938 2.820546 2.422807 5.506328 4.498041 1.413248 4.240483 5.957011 1.373072 0.000000 5.506696 5.035048 3.766415 2.464371 1.420580 4.321079 5.656998 4.220522 2.800623 6.912523 2.473327 3.724621 0.000000 7.795916 7.689656 6.374247 5.648353 4.470041 1.545532 7.121976 6.138452 6.358029 9.235265 4.160986 5.110714 4.123112 0.000000 7.350437 7.599308 6.552150 5.562220 4.755675 1.544594 6.804292 6.827492 5.720237 8.723559 5.169028 6.215865 4.042035 2.523726 0.000000 8.257185 8.585504 7.553925 6.952998 6.133630 1.543825 7.304536 7.457116 7.457820 9.569171 6.025316 6.733659 5.864232 2.525491 2.525569 0.000000 2.479249 3.203785 2.995628 3.208970 3.824754 4.953844 1.500597 3.499918 3.659844 3.723925 4.214234 4.087898 4.655377 5.733820 5.317027 5.857993 0.000000 4.566397 4.380265 3.759789 2.436660 2.809751 5.798295 5.186758 4.859625 1.376718 5.744535 4.229332 5.059419 2.414777 6.110011 5.156467 7.236265 4.507783 0.000000 5.531928 5.240319 4.261964 2.830607 2.431622 4.953231 5.890169 5.057591 2.424355 6.841691 3.730267 4.854363 1.374616 5.046983 4.272834 6.446797 4.947169 1.414674 0.000000 5.868042 6.120446 5.103410 4.589606 3.955065 1.470395 5.002443 5.095398 5.206097 7.230162 3.953905 4.566098 4.038263 2.454618 2.456373 2.467921 3.547667 5.261765 4.710365 0.000000 3.644068 4.046355 3.436027 3.622034 3.762996 4.098742 2.522062 3.460436 4.396097 4.890148 3.761224 3.634378 4.597841 4.778838 4.810268 4.910431 1.340754 5.109576 5.195690 2.631745 0.000000 4.805584 5.125014 4.246597 3.995374 3.678978 2.680036 3.839722 4.251929 4.698109 6.131618 3.678668 3.988427 4.137048 3.485286 3.493794 3.543893 2.432330 5.051522 4.793249 1.210505 1.422585 0.000000 2.124256 1.101452 2.122636 3.444517 4.591826 8.041574 2.811443 2.529146 4.060308 2.558229 4.768520 3.941975 5.869810 8.270745 8.414839 9.179567 3.795877 5.434496 6.217019 6.728771 4.473072 5.671702 0.000000 2.085033 1.094163 2.152364 2.841136 4.220669 8.066381 3.381466 3.257254 2.880567 2.618526 4.877828 4.498624 5.232055 8.344534 8.116376 9.342159 4.072886 4.208102 5.233295 6.889221 5.002478 5.975306 1.762363 0.000000 2.147849 2.637333 3.024464 4.049135 4.891185 6.740177 1.101876 3.141955 4.733356 2.848227 4.924764 4.178629 6.074899 7.282036 7.324720 7.565041 2.152707 5.922826 6.511345 5.284085 2.666622 4.082511 2.560840 3.676618 0.000000 2.074823 3.355508 4.012792 4.657113 5.627377 6.939656 1.095583 4.569538 4.863488 2.449292 6.007244 5.561373 6.550609 7.798007 7.272265 7.656328 2.110560 5.895072 6.666756 5.520268 3.120824 4.377233 3.627442 4.140682 1.762401 0.000000 3.657755 2.665783 2.129997 3.408045 3.884314 7.047657 3.567455 1.084644 4.628933 4.535818 3.386608 2.158587 5.304668 6.961195 7.737750 8.147344 3.928644 5.832459 6.120046 5.823257 3.893855 4.881125 2.239708 3.493145 2.927667 4.565425 0.000000 2.802858 2.649950 2.740574 2.167083 3.431394 6.906565 3.857982 4.106867 1.081507 3.767087 4.625941 4.888143 3.882027 7.329513 6.575192 8.250473 3.805650 2.128957 3.402061 5.961279 4.788822 5.317055 3.724666 2.279592 4.598924 4.530606 4.816095 0.000000 2.107948 3.350137 4.616500 5.274396 6.569429 8.741875 2.667473 5.497623 5.064554 1.092015 7.194484 6.745613 7.447155 9.550056 8.818790 9.610030 3.883738 6.155068 7.275047 7.391343 5.109019 6.308299 3.599047 3.589408 3.268712 2.245693 5.431168 4.291948 0.000000 2.103801 2.590827 4.054647 4.760286 6.172650 9.234536 3.366389 5.046492 4.492810 1.092645 6.851611 6.384933 7.093127 9.822251 9.249170 10.309392 4.539165 5.683631 6.894888 7.938775 5.734177 6.898566 2.819686 2.345161 3.812481 3.491870 4.995979 3.580904 1.769429 0.000000 2.146341 2.696203 4.075039 5.138235 6.406673 9.073859 2.705248 4.651305 5.313212 1.103633 6.756771 6.015622 7.529987 9.646539 9.370847 10.003203 4.172853 6.605549 7.617462 7.663645 5.159242 6.505899 2.389228 3.074952 2.705609 2.735224 4.291292 4.643868 1.779919 1.775779 0.000000 6.147164 5.420455 3.913836 3.442293 2.162337 4.341347 5.909546 3.405954 4.608883 7.544276 1.084772 2.142439 2.689336 3.525201 4.947317 5.678340 5.018391 4.849519 4.059151 3.954903 4.369303 3.978148 5.830268 5.950982 5.844562 6.912627 4.289724 5.561888 8.217405 7.927040 7.807856 0.000000 5.546460 4.652626 3.409752 3.904642 3.410017 5.882781 5.191396 2.163883 5.324735 6.713047 2.136601 1.084290 4.606800 5.323229 6.784953 6.972997 4.833251 6.119528 5.821985 5.010915 4.178546 4.491205 4.585024 5.386706 4.686621 6.210399 2.473031 5.955194 7.505028 7.193751 6.629227 2.477201 0.000000 6.477742 5.986197 4.627515 3.439921 2.160419 3.990491 6.490989 4.840367 3.885291 7.907309 2.685336 4.052776 1.084702 3.478915 3.768562 5.507554 5.388405 3.404807 2.140643 4.036263 5.097601 4.398842 6.749629 6.240338 6.829726 7.383103 5.904548 4.966719 8.435962 8.133416 8.477278 2.444127 4.752532 0.000000 7.965988 7.810231 6.488319 5.980818 4.824396 2.188530 7.173684 6.030933 6.872596 9.375965 4.206830 4.924863 4.758928 1.093116 3.485113 2.770563 5.870023 6.810061 5.825287 2.722988 4.747961 3.570977 8.259537 8.555834 7.172843 7.859608 6.732768 7.811257 9.725280 10.027428 9.667797 3.521647 4.924538 4.156830 0.000000 7.312434 7.053565 5.669963 4.850480 3.567705 2.187553 6.816030 5.480369 5.579330 8.774278 3.310743 4.419784 3.157243 1.092665 2.767876 3.485378 5.493036 5.315978 4.190689 2.712787 4.672019 3.532865 7.663599 7.624691 6.992181 7.595493 6.382353 6.598659 9.180223 9.269811 9.208827 2.636349 4.735650 2.440577 1.773213 0.000000 8.809790 8.698284 7.365987 6.546828 5.312917 2.172825 8.171782 7.156431 7.161464 10.254718 5.057840 6.081555 4.751762 1.094041 2.755033 2.757724 6.760094 6.750922 5.571494 3.402151 5.840941 4.509953 9.309492 9.303026 8.364701 8.827084 8.000717 8.161177 10.551628 10.811914 10.700761 4.315934 6.262620 3.955531 1.774219 1.774800 0.000000 8.416459 8.617997 7.520805 6.472098 5.555970 2.172207 7.895287 7.757510 6.599252 9.794486 5.917700 7.038967 4.680952 2.754948 1.093966 2.758076 6.408932 5.898079 4.878081 3.403420 5.866728 4.516527 9.438021 9.097906 8.401934 8.364413 8.687107 7.488155 9.891982 10.291886 10.451826 5.542450 7.548718 4.213090 3.760343 3.104866 2.533211 0.000000 7.201843 7.657446 6.786931 5.841134 5.273797 2.187429 6.623000 7.193267 5.830661 8.492400 5.820246 6.766467 4.638436 3.485157 1.093162 2.770348 5.152172 5.283306 4.640576 2.726089 4.802813 3.585760 8.506859 8.170542 7.247847 6.939718 8.060211 6.556844 8.455620 9.042747 9.190489 5.755379 7.395281 4.570913 4.339304 3.776993 3.760224 1.773941 0.000000 6.827164 6.952682 5.871541 4.747638 3.924207 2.186828 6.477372 6.252790 4.827064 8.224631 4.528331 5.677838 3.048449 2.767922 1.092963 3.485538 5.048686 4.164933 3.198924 2.713950 4.703972 3.540784 7.820509 7.369649 7.036565 7.045303 7.232883 5.734504 8.403867 8.649795 8.914336 4.379612 6.355358 2.843644 3.776717 2.562489 3.105398 1.775139 1.773737 0.000000 8.424597 8.706865 7.667529 7.243888 6.418712 2.187416 7.357333 7.388308 7.916424 9.709754 6.082395 6.617175 6.349703 2.771051 3.486563 1.093168 5.992819 7.851722 7.091090 2.734919 4.882022 3.628711 9.183085 9.546009 7.464035 7.716164 7.971008 8.694349 9.784564 10.512138 10.028840 5.704463 6.698112 5.983883 2.566793 3.778642 3.108634 3.762948 3.779543 4.338728 0.000000 8.138384 8.651064 7.772349 7.196990 6.561500 2.186936 7.143016 7.801859 7.566791 9.371367 6.603610 7.251720 6.313006 3.486490 2.771068 1.093153 5.716459 7.355204 6.724035 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5.035760 5.010086 4.637258 3.417623 3.894112 6.520126 5.774067 5.828427 2.134659 6.044569 5.313686 6.120045 3.391696 6.946019 5.688356 7.894265 5.180236 1.084414 2.166267 6.050353 5.918605 5.868021 6.090970 4.685117 6.612680 6.348645 6.753277 2.449165 6.341751 5.865347 6.999432 5.915673 7.187284 4.295298 7.714943 6.201547 7.514685 6.365259 5.675192 4.724452 8.591732 7.915149 8.403887 4.359913 0.000000 6.517200 6.296312 5.345988 3.914713 3.416328 5.142411 6.854415 6.116264 3.400358 7.796865 4.608197 5.819178 2.137251 5.226606 4.198411 6.572835 5.837297 2.168262 1.084223 5.181687 6.042565 5.466127 7.288731 6.243640 7.519018 7.568239 7.185669 4.288018 8.162324 7.822149 8.617961 4.753532 6.736954 2.472719 6.128454 4.426689 5.553205 4.594238 4.571760 3.123194 7.328084 6.847573 6.841806 5.141867 2.489141 0.000000 3.980778 4.217652 3.637043 4.145794 4.252961 4.695621 2.755295 3.282853 5.116741 5.097240 3.914360 3.445509 5.262056 5.173547 5.627008 5.380515 2.103187 5.955154 6.016964 3.271034 1.087903 2.146786 4.378238 5.266380 2.443566 3.362723 3.458047 5.472118 5.399028 5.996551 5.133349 4.493353 3.744419 5.691682 4.914335 5.101374 6.256251 6.637491 5.707688 5.566842 5.134739 5.459834 6.429167 3.064568 6.818298 6.907160 0.000000 C21H25N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3499,-.9431,-.8124;-3.4917,.0258,.3025;-2.1916,.5053,.905;-1.2774,1.3323,.1757;-.0073,1.6504,.7608;3.8273,-.7637,-.2673;-2.4629,-2.0762,-.4822;-1.8553,.096,2.1784;-1.5629,1.8387,-1.1211;-4.6876,-1.4304,-1.1639;.3019,1.1751,2.0623;-.6126,.4286,2.7635;.9259,2.4254,.0215;4.167,.0682,.9902;3.8858,.1426,-1.5167;4.8397,-1.9199,-.4145;-1.0102,-1.7511,-.6718;-.6406,2.5953,-1.8084;.621,2.885,-1.2376;2.467,-1.3042,-.1284;-.0314,-2.0686,.1877;1.3273,-1.6921,-.0019;-4.0881,-.4256,1.1111;-4.0693,.8722,-.0811;-2.6461,-2.4616,.5337;-2.7173,-2.8854,-1.1755;-2.5461,-.5307,2.732;-2.5203,1.6232,-1.5755;-4.6312,-2.0854,-2.0359;-5.3341,-.5857,-1.4133;-5.163,-1.99,-.34;1.2716,1.4102,2.4878;-.3788,.0709,3.7601;1.8884,2.6452,.4707;4.1337,-.5525,1.8894;3.4612,.8932,1.1135;5.1743,.4843,.8943;4.8917,.5593,-1.6219;3.6509,-.4248,-2.4211;3.1749,.9685,-1.4319;4.8167,-2.5732,.4616;4.6192,-2.5209,-1.3006;5.8505,-1.5138,-.5157;-.7628,-1.2147,-1.5839;-.8804,2.9714,-2.7968;1.3426,3.4715,-1.795;-.2761,-2.5791,1.1167; 0.4302223 0.1992389 0.1785515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 634 RedAO= T EigKep= 1.53D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 654 654 654 654 654 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.251057691561 -870.251057692 1 8.661295385936e+02 -5.559645230310e+03 2.053104700716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1175.500S Thu Dec 8 22:56:42 2022 -14.30862 -10.20237 -10.19221 -10.19133 -10.18585 -10.18517 -10.18291 -10.18244 -10.17821 -10.17632 -10.17444 -10.17418 -10.17399 -10.17357 -10.17312 -10.17311 -10.17074 -10.16552 -10.16325 -10.15484 -10.15446 -10.15412 -0.92192 -0.87701 -0.83030 -0.82533 -0.80483 -0.78436 -0.74320 -0.74279 -0.73330 -0.69347 -0.68631 -0.68345 -0.68306 -0.62663 -0.61755 -0.61398 -0.59361 -0.57414 -0.56286 -0.51497 -0.51038 -0.50050 -0.49487 -0.47347 -0.46926 -0.46407 -0.45180 -0.44503 -0.43819 -0.43703 -0.43110 -0.42081 -0.41519 -0.40186 -0.39782 -0.39094 -0.38860 -0.38783 -0.38345 -0.37025 -0.36608 -0.36379 -0.36202 -0.35991 -0.35213 -0.34337 -0.33796 -0.33710 -0.33358 -0.32369 -0.31432 -0.28951 -0.26533 -0.25128 -0.23206 -0.22617 -0.21565 -0.05101 -0.02795 -0.02004 0.00519 0.01086 0.01412 0.01625 0.02295 0.02873 0.03294 0.03377 0.03782 0.04331 0.04488 0.05018 0.05227 0.05488 0.05639 0.05973 0.06454 0.06658 0.07365 0.07472 0.07784 0.08006 0.08164 0.08462 0.08831 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0.57770 0.58151 0.58868 0.59133 0.59388 0.60240 0.60757 0.61105 0.61188 0.62210 0.62627 0.63467 0.63967 0.64577 0.64752 0.65289 0.65725 0.66321 0.66705 0.67573 0.68126 0.68408 0.68955 0.69151 0.69695 0.69908 0.70056 0.70288 0.70804 0.71111 0.71558 0.72024 0.72335 0.72572 0.72895 0.73593 0.73868 0.74345 0.75065 0.75126 0.75492 0.76110 0.76241 0.76632 0.76748 0.77260 0.77619 0.78496 0.78677 0.79232 0.80033 0.80085 0.80529 0.81180 0.81620 0.82426 0.82792 0.83850 0.84663 0.84997 0.85584 0.86008 0.86435 0.87034 0.87921 0.89013 0.89800 0.90351 0.91406 0.92273 0.93147 0.94043 0.94498 0.94970 0.97020 0.97220 0.98338 0.99293 1.00044 1.00235 1.01227 1.01530 1.03116 1.03518 1.03667 1.04941 1.05659 1.06701 1.07016 1.07512 1.09239 1.09557 1.09730 1.10717 1.11835 1.13644 1.14315 1.14673 1.15701 1.16587 1.16857 1.17684 1.18729 1.19743 1.19993 1.22211 1.24127 1.25539 1.27357 1.27647 1.29719 1.31227 1.33017 1.33897 1.34503 1.35532 1.37536 1.40236 1.40466 1.43269 1.44957 1.45087 1.46540 1.46618 1.47231 1.47881 1.48004 1.49327 1.49732 1.50307 1.51235 1.51650 1.52400 1.53148 1.53468 1.54370 1.54855 1.55512 1.56021 1.56699 1.56908 1.57490 1.58201 1.58746 1.59304 1.60170 1.60391 1.60827 1.61320 1.61811 1.62652 1.63497 1.63906 1.64240 1.64767 1.65613 1.66048 1.66933 1.67536 1.67889 1.68719 1.69471 1.70410 1.70936 1.72581 1.73239 1.74269 1.74714 1.75415 1.75714 1.76356 1.76572 1.77289 1.78236 1.78595 1.79551 1.80026 1.80769 1.81506 1.83026 1.83241 1.84609 1.85672 1.85849 1.86657 1.87340 1.89328 1.90117 1.91565 1.92500 1.92811 1.93482 1.94207 1.95138 1.95327 1.95525 1.96241 1.97270 1.97516 1.98100 1.98517 1.99892 2.00556 2.00934 2.02099 2.02142 2.03484 2.04655 2.05749 2.07957 2.08525 2.10458 2.11690 2.12207 2.12794 2.13149 2.14553 2.15508 2.16538 2.18267 2.18739 2.20393 2.20689 2.21336 2.21533 2.21776 2.23310 2.24090 2.26770 2.27586 2.29240 2.30788 2.31916 2.33450 2.36133 2.38029 2.40330 2.40926 2.42441 2.43349 2.43996 2.44233 2.45587 2.45669 2.46689 2.48195 2.48835 2.50175 2.50860 2.51416 2.52747 2.53196 2.54316 2.54436 2.55264 2.56186 2.56213 2.56734 2.57467 2.58051 2.59145 2.59682 2.62235 2.62421 2.63395 2.64211 2.65123 2.65975 2.67468 2.68098 2.68529 2.69670 2.71025 2.71489 2.72007 2.72866 2.74825 2.75410 2.75642 2.76158 2.76905 2.77297 2.78284 2.79154 2.79526 2.80337 2.80955 2.81712 2.82218 2.83447 2.84043 2.85621 2.86182 2.87557 2.87936 2.89637 2.90446 2.91201 2.91756 2.92047 2.92991 2.93937 2.94880 2.95960 2.96547 2.97665 2.97873 3.00099 3.00977 3.02754 3.03316 3.04404 3.05926 3.06644 3.08745 3.10148 3.11309 3.11576 3.13339 3.14849 3.16412 3.20965 3.21445 3.22153 3.22750 3.24581 3.27564 3.29727 3.33136 3.37032 3.40492 3.42132 3.43925 3.49745 3.49828 3.54838 3.56667 3.57435 3.58741 3.61677 3.63300 3.65003 3.67168 3.72525 3.73390 3.77844 3.78686 3.80220 3.80266 3.80902 3.82936 3.83644 3.83857 3.84924 3.85252 3.87420 3.89654 4.00812 4.04406 4.05290 4.07231 4.13961 4.21858 4.22919 4.29345 4.29935 4.30014 4.35442 4.41152 4.45022 4.83086 4.84151 4.85299 4.87883 23.54016 23.60174 23.80332 23.84038 23.86678 23.88836 23.93592 23.95623 23.96077 23.97658 23.98034 23.98514 24.00470 24.01856 24.02855 24.12460 24.13654 24.19428 24.20038 24.23961 25.13239 35.56113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.035648 -0.624154 0.708597 0.456074 0.364963 0.649943 -0.722141 -0.356693 -0.399204 -0.305261 -0.144243 -0.521855 -0.192181 -0.600180 -0.690890 -0.568514 0.073100 -0.480842 -0.411745 0.070740 -0.318084 -0.010658 0.153671 0.182384 0.158762 0.185050 0.151943 0.170692 0.153598 0.149844 0.135327 0.155358 0.162338 0.163199 0.156498 0.141382 0.156671 0.157606 0.157179 0.162193 0.159627 0.159313 0.159442 0.159925 0.161791 0.162408 0.171383 -0.00000 -0.7979 -0.2169 0.6547 1.0546 -111.5496 -136.4242 -128.7841 11.5938 0.8847 -5.7974 14.0364 -10.8383 -3.1981 11.5938 0.8847 -5.7974 -6.5516 -11.0257 5.8750 -7.1843 -7.5756 -7.9415 -3.1465 -2.6542 -15.3521 4.9665 -5693.4252 -2320.0240 -1356.6091 77.9578 29.9523 109.4578 -49.9093 17.0706 -52.5676 -1372.3656 -1252.2021 -576.9368 -3.2026 23.9998 28.4392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ17 APULGAR 2022-12-08T00:00:00.000 0 Wavefunction terbinafine CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.2510577 RMSD=3.166e-09 Dipole=-0.3124673,-0.0680657,0.264384 Quadrupole=10.2758548,-8.5279998,-1.747855,8.806238,-0.0131876,-3.8494115 PG=C01 [X(C21H25N1)] 0 -3.3168380095 -1.0531624208 -0.7381215016 0 -3.4649651489 -0.0024634908 0.2991179066 0 -2.1679823239 0.5340869724 0.8586788564 0 -1.2634001822 1.3106128854 0.0648152709 0 0.0051281789 1.6845359896 0.619562363 0 3.8596611389 -0.7664879794 -0.2312732081 0 -2.4184491083 -2.1492607133 -0.3242362414 0 -1.8246548949 0.2273875725 2.1587464237 0 -1.5567791519 1.7127251349 -1.2662950299 0 -4.6507496006 -1.5784716983 -1.0466578031 0 0.322002083 1.3140111878 1.9528284115 0 -0.5837194057 0.615550905 2.7125318355 0 0.9291721042 2.4086290977 -0.1803619357 0 4.1946967081 0.1630802679 0.9571390355 0 3.9065356826 0.0410667379 -1.5471111276 0 4.8824582145 -1.9212986605 -0.292042231 0 -0.9693890522 -1.8265213596 -0.5429946235 0 -0.6433557053 2.4223905105 -2.012877655 0 0.6168999065 2.766776666 -1.4702403375 0 2.5047916409 -1.3071662938 -0.0467271478 0 0.0144715579 -2.0676990881 0.3353402703 0 1.3690973906 -1.6944908779 0.1129625954 0 -4.0550939808 -0.395489432 1.1420140963 0 -4.0514216982 0.8064556816 -0.1468759795 0 -2.5955811759 -2.4567347427 0.718939528 0 -2.66698438 -3.0119240489 -0.9522052823 0 -2.5081796032 -0.3609592681 2.7613205453 0 -2.5132490508 1.4539446606 -1.6997189278 0 -4.5903594949 -2.2982401797 -1.8656715543 0 -5.3058216059 -0.7614465842 -1.3584633754 0 -5.1189100595 -2.0770604405 -0.1804931483 0 1.2905399471 1.590197781 2.3557986442 0 -0.3441264687 0.338081327 3.7329680013 0 1.8907030399 2.671243379 0.2475055319 0 4.1694316457 -0.386601315 1.9016566589 0 3.481473209 0.9885847112 1.0185598271 0 5.197791894 0.5797184221 0.8262242835 0 4.9083159235 0.4576102505 -1.6874290465 0 3.674737371 -0.5965872464 -2.4042395345 0 3.1881719551 0.8644687563 -1.5240612299 0 4.8677900459 -2.5052410209 0.6319774035 0 4.665403711 -2.5909634627 -1.1283555346 0 5.8891623039 -1.5149746786 -0.4274836922 0 -0.7292664978 -1.359914169 -1.4945127072 0 -0.889103823 2.7187980132 -3.0266353479 0 1.3316588986 3.315139458 -2.0735296807 0 -0.2230761597 -2.5071445358 1.3017727901 Gaussian 16 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3168,-1.0532,-.7381;-3.465,-.0025,.2991;-2.168,.5341,.8587;-1.2634,1.3106,.0648;.0051,1.6845,.6196;3.8597,-.7665,-.2313;-2.4184,-2.1493,-.3242;-1.8247,.2274,2.1587;-1.5568,1.7127,-1.2663;-4.6508,-1.5785,-1.0467;.322,1.314,1.9528;-.5837,.6156,2.7125;.9292,2.4086,-.1804;4.1947,.1631,.9571;3.9065,.0411,-1.5471;4.8825,-1.9213,-.292;-.9694,-1.8265,-.543;-.6434,2.4224,-2.0129;.6169,2.7668,-1.4702;2.5048,-1.3072,-.0467;.0145,-2.0677,.3353;1.3691,-1.6945,.113;-4.0551,-.3955,1.142;-4.0514,.8065,-.1469;-2.5956,-2.4567,.7189;-2.667,-3.0119,-.9522;-2.5082,-.361,2.7613;-2.5132,1.4539,-1.6997;-4.5904,-2.2982,-1.8657;-5.3058,-.7614,-1.3585;-5.1189,-2.0771,-.1805;1.2905,1.5902,2.3558;-.3441,.3381,3.733;1.8907,2.6712,.2475;4.1694,-.3866,1.9017;3.4815,.9886,1.0186;5.1978,.5797,.8262;4.9083,.4576,-1.6874;3.6747,-.5966,-2.4042;3.1882,.8645,-1.5241;4.8678,-2.5052,.632;4.6654,-2.591,-1.1284;5.8892,-1.515,-.4275;-.7293,-1.3599,-1.4945;-.8891,2.7188,-3.0266;1.3317,3.3151,-2.0735;-.2231,-2.5071,1.3018; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum terbinafine CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1770.2033307404 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531609459 PCM SMD-Coulomb. 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3499,-.9431,-.8124;-3.4917,.0258,.3025;-2.1916,.5053,.905;-1.2774,1.3323,.1757;-.0073,1.6504,.7608;3.8273,-.7637,-.2673;-2.4629,-2.0762,-.4822;-1.8553,.096,2.1784;-1.5629,1.8387,-1.1211;-4.6876,-1.4304,-1.1639;.3019,1.1751,2.0623;-.6126,.4286,2.7635;.9259,2.4254,.0215;4.167,.0682,.9902;3.8858,.1426,-1.5167;4.8397,-1.9199,-.4145;-1.0102,-1.7511,-.6718;-.6406,2.5953,-1.8084;.621,2.885,-1.2376;2.467,-1.3042,-.1284;-.0314,-2.0686,.1877;1.3273,-1.6921,-.0019;-4.0881,-.4256,1.1111;-4.0693,.8722,-.0811;-2.6461,-2.4616,.5337;-2.7173,-2.8854,-1.1755;-2.5461,-.5307,2.732;-2.5203,1.6232,-1.5755;-4.6312,-2.0854,-2.0359;-5.3341,-.5857,-1.4133;-5.163,-1.99,-.34;1.2716,1.4102,2.4878;-.3788,.0709,3.7601;1.8884,2.6452,.4707;4.1337,-.5525,1.8894;3.4612,.8932,1.1135;5.1743,.4843,.8943;4.8917,.5593,-1.6219;3.6509,-.4248,-2.4211;3.1749,.9685,-1.4319;4.8167,-2.5732,.4616;4.6192,-2.5209,-1.3006;5.8505,-1.5138,-.5157;-.7628,-1.2147,-1.5839;-.8804,2.9714,-2.7968;1.3426,3.4715,-1.795;-.2761,-2.5791,1.1167; 0.4302223 0.1992389 0.1785515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 634 RedAO= T EigKep= 1.53D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 654 654 654 654 654 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.251057691562 -870.251057692 1 8.661295385936e+02 -5.559645230310e+03 2.053104700716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8858 319.07 0.0253 0.000 77 80 -0.14287 78 80 0.19320 79 80 0.65985 -870.108255933 2 Singlet-A 4.0657 304.95 0.0022 0.000 77 80 0.11549 78 80 0.67129 79 80 -0.17164 3 Singlet-A 4.3096 287.69 0.0056 0.000 76 80 -0.34177 77 80 0.31299 79 81 0.47759 79 82 0.18841 4 Singlet-A 4.3575 284.53 0.0476 0.000 76 80 0.23164 77 80 0.57263 79 80 0.13489 79 81 -0.11636 79 82 -0.23914 5 Singlet-A 4.5093 274.95 0.0671 0.000 76 80 -0.16880 77 80 0.13448 78 81 -0.37595 79 81 -0.36984 79 82 0.38461 6 Singlet-A 4.6721 265.37 0.0514 0.000 77 81 -0.16110 77 82 0.10008 78 81 0.55894 79 81 -0.20301 79 82 0.29702 7 Singlet-A 4.8396 256.18 0.0614 0.000 76 80 0.23238 77 81 -0.32530 77 82 -0.31776 78 82 0.32710 79 81 0.20749 79 82 0.28675 8 Singlet-A 4.9028 252.89 0.0125 0.000 77 81 0.35624 77 82 0.10793 78 81 0.17301 78 82 0.56736 9 Singlet-A 5.1030 242.96 0.0022 0.000 75 80 0.59415 75 81 0.32930 75 82 -0.17261 10 Singlet-A 5.1355 241.43 0.2356 0.000 76 80 0.15843 77 81 0.43203 77 82 -0.41202 78 82 -0.19205 79 82 0.18147 PT44696.100S Thu Dec 8 23:27:53 2022 -14.30862 -10.20237 -10.19221 -10.19133 -10.18585 -10.18517 -10.18291 -10.18244 -10.17821 -10.17632 -10.17444 -10.17418 -10.17399 -10.17357 -10.17312 -10.17311 -10.17074 -10.16552 -10.16325 -10.15484 -10.15446 -10.15412 -0.92192 -0.87701 -0.83030 -0.82533 -0.80483 -0.78436 -0.74320 -0.74279 -0.73330 -0.69347 -0.68631 -0.68345 -0.68306 -0.62663 -0.61755 -0.61398 -0.59361 -0.57414 -0.56286 -0.51497 -0.51038 -0.50050 -0.49487 -0.47347 -0.46926 -0.46407 -0.45180 -0.44503 -0.43819 -0.43703 -0.43110 -0.42081 -0.41519 -0.40186 -0.39782 -0.39094 -0.38860 -0.38783 -0.38345 -0.37025 -0.36608 -0.36379 -0.36202 -0.35991 -0.35213 -0.34337 -0.33796 -0.33710 -0.33358 -0.32369 -0.31432 -0.28951 -0.26533 -0.25128 -0.23206 -0.22617 -0.21565 -0.05101 -0.02795 -0.02004 0.00519 0.01086 0.01412 0.01625 0.02295 0.02873 0.03294 0.03377 0.03782 0.04331 0.04488 0.05018 0.05227 0.05488 0.05639 0.05973 0.06454 0.06658 0.07365 0.07472 0.07784 0.08006 0.08164 0.08462 0.08831 0.09077 0.09464 0.09873 0.10084 0.10500 0.10813 0.11273 0.11435 0.11846 0.11977 0.12446 0.12804 0.13197 0.13410 0.14038 0.14249 0.14675 0.14824 0.15252 0.15466 0.15648 0.16182 0.16265 0.16723 0.16937 0.17271 0.17627 0.17977 0.18208 0.18562 0.18955 0.19361 0.19477 0.19895 0.20090 0.20225 0.20535 0.20965 0.21025 0.21222 0.21306 0.21611 0.21759 0.22056 0.22238 0.22351 0.22631 0.22854 0.23055 0.23288 0.23772 0.23909 0.24334 0.24369 0.24747 0.25197 0.25471 0.25485 0.25730 0.25911 0.26075 0.26394 0.26496 0.26798 0.27223 0.27278 0.27595 0.27813 0.28050 0.28404 0.28417 0.28797 0.29033 0.29169 0.29404 0.29592 0.29914 0.30129 0.30482 0.30784 0.31199 0.31565 0.31915 0.32290 0.32334 0.32556 0.33323 0.33800 0.34031 0.34331 0.34914 0.35781 0.36023 0.36159 0.37010 0.37455 0.38213 0.38519 0.39313 0.39708 0.40301 0.41651 0.42512 0.44597 0.44889 0.46013 0.46855 0.47132 0.47798 0.49049 0.49450 0.49922 0.50449 0.50926 0.51415 0.52334 0.53043 0.53847 0.54173 0.55425 0.55866 0.56042 0.56587 0.57029 0.57371 0.57770 0.58151 0.58868 0.59133 0.59388 0.60240 0.60757 0.61105 0.61188 0.62210 0.62627 0.63467 0.63967 0.64577 0.64752 0.65289 0.65725 0.66321 0.66705 0.67573 0.68126 0.68408 0.68955 0.69151 0.69695 0.69908 0.70056 0.70288 0.70804 0.71111 0.71558 0.72024 0.72335 0.72572 0.72895 0.73593 0.73868 0.74345 0.75065 0.75126 0.75492 0.76110 0.76241 0.76632 0.76748 0.77260 0.77619 0.78496 0.78677 0.79232 0.80033 0.80085 0.80529 0.81180 0.81620 0.82426 0.82792 0.83850 0.84663 0.84997 0.85584 0.86008 0.86435 0.87034 0.87921 0.89013 0.89800 0.90351 0.91406 0.92273 0.93147 0.94043 0.94498 0.94970 0.97020 0.97220 0.98338 0.99293 1.00044 1.00235 1.01227 1.01530 1.03116 1.03518 1.03667 1.04941 1.05659 1.06701 1.07016 1.07512 1.09239 1.09557 1.09730 1.10717 1.11835 1.13644 1.14315 1.14673 1.15701 1.16587 1.16857 1.17684 1.18729 1.19743 1.19993 1.22211 1.24127 1.25539 1.27357 1.27647 1.29719 1.31227 1.33017 1.33897 1.34503 1.35532 1.37536 1.40236 1.40466 1.43269 1.44957 1.45087 1.46540 1.46618 1.47231 1.47881 1.48004 1.49327 1.49732 1.50307 1.51235 1.51650 1.52400 1.53148 1.53468 1.54370 1.54855 1.55512 1.56021 1.56699 1.56908 1.57490 1.58201 1.58746 1.59304 1.60170 1.60391 1.60827 1.61320 1.61811 1.62652 1.63497 1.63906 1.64240 1.64767 1.65613 1.66048 1.66933 1.67536 1.67889 1.68719 1.69471 1.70410 1.70936 1.72581 1.73239 1.74269 1.74714 1.75415 1.75714 1.76356 1.76572 1.77289 1.78236 1.78595 1.79551 1.80026 1.80769 1.81506 1.83026 1.83241 1.84609 1.85672 1.85849 1.86657 1.87340 1.89328 1.90117 1.91565 1.92500 1.92811 1.93482 1.94207 1.95138 1.95327 1.95525 1.96241 1.97270 1.97516 1.98100 1.98517 1.99892 2.00556 2.00934 2.02099 2.02142 2.03484 2.04655 2.05749 2.07957 2.08525 2.10458 2.11690 2.12207 2.12794 2.13149 2.14553 2.15508 2.16538 2.18267 2.18739 2.20393 2.20689 2.21336 2.21533 2.21776 2.23310 2.24090 2.26770 2.27586 2.29240 2.30788 2.31916 2.33450 2.36133 2.38029 2.40330 2.40926 2.42441 2.43349 2.43996 2.44233 2.45587 2.45669 2.46689 2.48195 2.48835 2.50175 2.50860 2.51416 2.52747 2.53196 2.54316 2.54436 2.55264 2.56186 2.56213 2.56734 2.57467 2.58051 2.59145 2.59682 2.62235 2.62421 2.63395 2.64211 2.65123 2.65975 2.67468 2.68098 2.68529 2.69670 2.71025 2.71489 2.72007 2.72866 2.74825 2.75410 2.75642 2.76158 2.76905 2.77297 2.78284 2.79154 2.79526 2.80337 2.80955 2.81712 2.82218 2.83447 2.84043 2.85621 2.86182 2.87557 2.87936 2.89637 2.90446 2.91201 2.91756 2.92047 2.92991 2.93937 2.94880 2.95960 2.96547 2.97665 2.97873 3.00099 3.00977 3.02754 3.03316 3.04404 3.05926 3.06644 3.08745 3.10148 3.11309 3.11576 3.13339 3.14849 3.16412 3.20965 3.21445 3.22153 3.22750 3.24581 3.27564 3.29727 3.33136 3.37032 3.40492 3.42132 3.43925 3.49745 3.49828 3.54838 3.56667 3.57435 3.58741 3.61677 3.63300 3.65003 3.67168 3.72525 3.73390 3.77844 3.78686 3.80220 3.80266 3.80902 3.82936 3.83644 3.83857 3.84924 3.85252 3.87420 3.89654 4.00812 4.04406 4.05290 4.07231 4.13961 4.21858 4.22919 4.29345 4.29935 4.30014 4.35442 4.41152 4.45022 4.83086 4.84151 4.85299 4.87883 23.54016 23.60174 23.80332 23.84038 23.86678 23.88836 23.93592 23.95623 23.96077 23.97658 23.98034 23.98514 24.00470 24.01856 24.02855 24.12460 24.13654 24.19428 24.20038 24.23961 25.13239 35.56113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.035648 -0.624154 0.708597 0.456074 0.364963 0.649943 -0.722141 -0.356693 -0.399204 -0.305261 -0.144243 -0.521855 -0.192181 -0.600180 -0.690890 -0.568514 0.073100 -0.480842 -0.411745 0.070740 -0.318084 -0.010658 0.153671 0.182384 0.158762 0.185050 0.151943 0.170692 0.153598 0.149844 0.135327 0.155358 0.162338 0.163199 0.156498 0.141382 0.156671 0.157606 0.157179 0.162193 0.159627 0.159313 0.159442 0.159925 0.161791 0.162408 0.171383 -0.00000 -0.7979 -0.2169 0.6547 1.0546 -111.5496 -136.4242 -128.7841 11.5938 0.8847 -5.7974 14.0364 -10.8383 -3.1981 11.5938 0.8847 -5.7974 -6.5516 -11.0257 5.8750 -7.1843 -7.5756 -7.9415 -3.1465 -2.6542 -15.3521 4.9665 -5693.4252 -2320.0240 -1356.6091 77.9578 29.9523 109.4578 -49.9093 17.0706 -52.5676 -1372.3656 -1252.2021 -576.9368 -3.2026 23.9998 28.4392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ17 APULGAR 2022-12-08T00:00:00.000 0 Electronic spectrum terbinafine CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.2510577 RMSD=2.918e-09 PG=C01 [X(C21H25N1)] 0 -3.3168380095 -1.0531624208 -0.7381215016 0 -3.4649651489 -0.0024634908 0.2991179066 0 -2.1679823239 0.5340869724 0.8586788564 0 -1.2634001822 1.3106128854 0.0648152709 0 0.0051281789 1.6845359896 0.619562363 0 3.8596611389 -0.7664879794 -0.2312732081 0 -2.4184491083 -2.1492607133 -0.3242362414 0 -1.8246548949 0.2273875725 2.1587464237 0 -1.5567791519 1.7127251349 -1.2662950299 0 -4.6507496006 -1.5784716983 -1.0466578031 0 0.322002083 1.3140111878 1.9528284115 0 -0.5837194057 0.615550905 2.7125318355 0 0.9291721042 2.4086290977 -0.1803619357 0 4.1946967081 0.1630802679 0.9571390355 0 3.9065356826 0.0410667379 -1.5471111276 0 4.8824582145 -1.9212986605 -0.292042231 0 -0.9693890522 -1.8265213596 -0.5429946235 0 -0.6433557053 2.4223905105 -2.012877655 0 0.6168999065 2.766776666 -1.4702403375 0 2.5047916409 -1.3071662938 -0.0467271478 0 0.0144715579 -2.0676990881 0.3353402703 0 1.3690973906 -1.6944908779 0.1129625954 0 -4.0550939808 -0.395489432 1.1420140963 0 -4.0514216982 0.8064556816 -0.1468759795 0 -2.5955811759 -2.4567347427 0.718939528 0 -2.66698438 -3.0119240489 -0.9522052823 0 -2.5081796032 -0.3609592681 2.7613205453 0 -2.5132490508 1.4539446606 -1.6997189278 0 -4.5903594949 -2.2982401797 -1.8656715543 0 -5.3058216059 -0.7614465842 -1.3584633754 0 -5.1189100595 -2.0770604405 -0.1804931483 0 1.2905399471 1.590197781 2.3557986442 0 -0.3441264687 0.338081327 3.7329680013 0 1.8907030399 2.671243379 0.2475055319 0 4.1694316457 -0.386601315 1.9016566589 0 3.481473209 0.9885847112 1.0185598271 0 5.197791894 0.5797184221 0.8262242835 0 4.9083159235 0.4576102505 -1.6874290465 0 3.674737371 -0.5965872464 -2.4042395345 0 3.1881719551 0.8644687563 -1.5240612299 0 4.8677900459 -2.5052410209 0.6319774035 0 4.665403711 -2.5909634627 -1.1283555346 0 5.8891623039 -1.5149746786 -0.4274836922 0 -0.7292664978 -1.359914169 -1.4945127072 0 -0.889103823 2.7187980132 -3.0266353479 0 1.3316588986 3.315139458 -2.0735296807 0 -0.2230761597 -2.5071445358 1.3017727901 Gaussian 16 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3168,-1.0532,-.7381;-3.465,-.0025,.2991;-2.168,.5341,.8587;-1.2634,1.3106,.0648;.0051,1.6845,.6196;3.8597,-.7665,-.2313;-2.4184,-2.1493,-.3242;-1.8247,.2274,2.1587;-1.5568,1.7127,-1.2663;-4.6508,-1.5785,-1.0467;.322,1.314,1.9528;-.5837,.6156,2.7125;.9292,2.4086,-.1804;4.1947,.1631,.9571;3.9065,.0411,-1.5471;4.8825,-1.9213,-.292;-.9694,-1.8265,-.543;-.6434,2.4224,-2.0129;.6169,2.7668,-1.4702;2.5048,-1.3072,-.0467;.0145,-2.0677,.3353;1.3691,-1.6945,.113;-4.0551,-.3955,1.142;-4.0514,.8065,-.1469;-2.5956,-2.4567,.7189;-2.667,-3.0119,-.9522;-2.5082,-.361,2.7613;-2.5132,1.4539,-1.6997;-4.5904,-2.2982,-1.8657;-5.3058,-.7614,-1.3585;-5.1189,-2.0771,-.1805;1.2905,1.5902,2.3558;-.3441,.3381,3.733;1.8907,2.6712,.2475;4.1694,-.3866,1.9017;3.4815,.9886,1.0186;5.1978,.5797,.8262;4.9083,.4576,-1.6874;3.6747,-.5966,-2.4042;3.1882,.8645,-1.5241;4.8678,-2.5052,.632;4.6654,-2.591,-1.1284;5.8892,-1.515,-.4275;-.7293,-1.3599,-1.4945;-.8891,2.7188,-3.0266;1.3317,3.3151,-2.0735;-.2231,-2.5071,1.3018; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF2/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point terbinafine CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1083 A 1083 1551 1215 79 79 1770.2033307404 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531609459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.483838 0.000000 2.527647 1.511013 0.000000 3.232452 2.574093 1.432299 0.000000 4.513730 3.871718 2.470449 1.434129 0.000000 7.200085 7.383441 6.261947 5.536043 4.646382 0.000000 1.476426 2.468300 2.943192 3.668273 4.632762 6.429259 0.000000 3.501180 2.490315 1.379171 2.423413 2.800085 6.245913 3.488015 0.000000 3.320679 3.005589 2.505648 1.421133 2.448838 6.046122 4.067540 3.742846 0.000000 1.466446 2.387676 3.775890 4.588716 5.924585 8.587855 2.414717 4.639241 4.522485 0.000000 5.107434 4.336933 2.829393 2.465381 1.419611 4.649065 4.968838 2.414806 3.748539 6.487807 0.000000 4.707606 3.808948 2.439938 2.820546 2.422807 5.506328 4.498041 1.413248 4.240483 5.957011 1.373072 0.000000 5.506696 5.035048 3.766415 2.464371 1.420580 4.321079 5.656998 4.220522 2.800623 6.912523 2.473327 3.724621 0.000000 7.795916 7.689656 6.374247 5.648353 4.470041 1.545532 7.121976 6.138452 6.358029 9.235265 4.160986 5.110714 4.123112 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4.054647 4.760286 6.172650 9.234536 3.366389 5.046492 4.492810 1.092645 6.851611 6.384933 7.093127 9.822251 9.249170 10.309392 4.539165 5.683631 6.894888 7.938775 5.734177 6.898566 2.819686 2.345161 3.812481 3.491870 4.995979 3.580904 1.769429 0.000000 2.146341 2.696203 4.075039 5.138235 6.406673 9.073859 2.705248 4.651305 5.313212 1.103633 6.756771 6.015622 7.529987 9.646539 9.370847 10.003203 4.172853 6.605549 7.617462 7.663645 5.159242 6.505899 2.389228 3.074952 2.705609 2.735224 4.291292 4.643868 1.779919 1.775779 0.000000 6.147164 5.420455 3.913836 3.442293 2.162337 4.341347 5.909546 3.405954 4.608883 7.544276 1.084772 2.142439 2.689336 3.525201 4.947317 5.678340 5.018391 4.849519 4.059151 3.954903 4.369303 3.978148 5.830268 5.950982 5.844562 6.912627 4.289724 5.561888 8.217405 7.927040 7.807856 0.000000 5.546460 4.652626 3.409752 3.904642 3.410017 5.882781 5.191396 2.163883 5.324735 6.713047 2.136601 1.084290 4.606800 5.323229 6.784953 6.972997 4.833251 6.119528 5.821985 5.010915 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1.087903 2.146786 4.378238 5.266380 2.443566 3.362723 3.458047 5.472118 5.399028 5.996551 5.133349 4.493353 3.744419 5.691682 4.914335 5.101374 6.256251 6.637491 5.707688 5.566842 5.134739 5.459834 6.429167 3.064568 6.818298 6.907160 0.000000 C21H25N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3499,-.9431,-.8124;-3.4917,.0258,.3025;-2.1916,.5053,.905;-1.2774,1.3323,.1757;-.0073,1.6504,.7608;3.8273,-.7637,-.2673;-2.4629,-2.0762,-.4822;-1.8553,.096,2.1784;-1.5629,1.8387,-1.1211;-4.6876,-1.4304,-1.1639;.3019,1.1751,2.0623;-.6126,.4286,2.7635;.9259,2.4254,.0215;4.167,.0682,.9902;3.8858,.1426,-1.5167;4.8397,-1.9199,-.4145;-1.0102,-1.7511,-.6718;-.6406,2.5953,-1.8084;.621,2.885,-1.2376;2.467,-1.3042,-.1284;-.0314,-2.0686,.1877;1.3273,-1.6921,-.0019;-4.0881,-.4256,1.1111;-4.0693,.8722,-.0811;-2.6461,-2.4616,.5337;-2.7173,-2.8854,-1.1755;-2.5461,-.5307,2.732;-2.5203,1.6232,-1.5755;-4.6312,-2.0854,-2.0359;-5.3341,-.5857,-1.4133;-5.163,-1.99,-.34;1.2716,1.4102,2.4878;-.3788,.0709,3.7601;1.8884,2.6452,.4707;4.1337,-.5525,1.8894;3.4612,.8932,1.1135;5.1743,.4843,.8943;4.8917,.5593,-1.6219;3.6509,-.4248,-2.4211;3.1749,.9685,-1.4319;4.8167,-2.5732,.4616;4.6192,-2.5209,-1.3006;5.8505,-1.5138,-.5157;-.7628,-1.2147,-1.5839;-.8804,2.9714,-2.7968;1.3426,3.4715,-1.795;-.2761,-2.5791,1.1167; 0.4302223 0.1992389 0.1785515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1083 RedAO= T EigKep= 1.16D-06 NBF= 1083 NBsUse= 1075 1.00D-06 EigRej= 9.63D-07 NBFU= 1075 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1204 1200 1204 1204 1204 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.257767644732 -870.308882479327 -0.051114834595 -870.308931768767 -0.000049289440 -870.309033558793 -0.000101790026 -870.309037679722 -0.000004120929 -870.309040352300 -0.000002672578 -870.309040394042 -0.000000041742 -870.309040406326 -0.000000012285 -870.309040407116 -0.000000000789 -870.309040407297 -0.000000000181 -870.309040407446 -0.000000000149 -870.309040407 11 8.658869867822e+02 -5.559627655141e+03 2.053271694642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243739790 LenY= 4242262350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.707893 -0.121845 0.460608 -0.117756 0.888699 -0.496871 -0.133771 -0.331992 -0.442818 -0.157452 -0.204962 -0.486373 -0.219847 -0.482641 -0.509530 -0.427401 -0.213179 -0.216988 -0.471531 0.069494 0.084967 0.252647 0.136432 0.168834 0.136962 0.169311 0.146157 0.166460 0.149847 0.150363 0.140974 0.156193 0.157055 0.150170 0.166548 0.194281 0.154366 0.153036 0.162895 0.235755 0.162018 0.162432 0.157342 0.140272 0.154277 0.155758 0.158699 -0.00000 -0.7750 -0.1809 0.6209 1.0094 -111.8973 -136.2549 -128.7495 11.2560 0.8642 -5.6361 13.7366 -10.6210 -3.1156 11.2560 0.8642 -5.6361 -4.6339 -10.2980 5.5080 -7.2159 -6.9851 -7.8454 -3.2739 -2.7056 -14.8014 4.8270 -5703.9032 -2316.2949 -1358.8424 73.8236 28.2622 106.7404 -48.6905 16.8451 -50.8276 -1373.6096 -1251.9612 -577.6050 -3.2721 23.2749 27.5829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ17 APULGAR 2022-12-08T00:00:00.000 0 Single Point terbinafine CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.3090404 RMSD=6.503e-09 Dipole=-0.3036159,-0.0548775,0.2500099 Quadrupole=10.0575953,-8.3532029,-1.7043924,8.5513299,-0.0091949,-3.7377474 PG=C01 [X(C21H25N1)] 0 -3.3168380095 -1.0531624208 -0.7381215016 0 -3.4649651489 -0.0024634908 0.2991179066 0 -2.1679823239 0.5340869724 0.8586788564 0 -1.2634001822 1.3106128854 0.0648152709 0 0.0051281789 1.6845359896 0.619562363 0 3.8596611389 -0.7664879794 -0.2312732081 0 -2.4184491083 -2.1492607133 -0.3242362414 0 -1.8246548949 0.2273875725 2.1587464237 0 -1.5567791519 1.7127251349 -1.2662950299 0 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